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Heterocyclic building blocks

Thiamylal

Also known as Thioseconal, 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid, 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-

CAS 77-27-0Formula C12H18N2O2SMolar mass 254.36 g/molEC 201-018-3
GHS signal word: Danger. Pictograms: Acute toxicity (severe) 2 suppliers listed
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Thiamylal chemical structure, C12H18N2O2S, CAS 77-27-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
77-27-0
Formula
C12H18N2O2S
Molar mass
254.36 g/mol
EC number
201-018-3
HS code
293359
Category
Heterocyclic building blocks

What is Thiamylal?

Plain description, key identifiers and synonyms

Thiamylal is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CAS number
77-27-0 CAS number cross-checked
EC number
201-018-3
Molecular formula
C12H18N2O2S
UNII
01T23W89FR
InChIKey
XLOMZPUITCYLMJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
SMILES (canonical and isomeric)
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C

Synonyms

  • Thioseconal
  • 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid
  • 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-
  • dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
  • 5-Allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
  • 5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
  • 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
  • Thioquinalbarbitone
  • 4,6-dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidine-2-thione
  • 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
  • Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-
  • 5-Allyl-5-(1-methylbutyl)-2-thiobarbitursaeure
  • Dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6-(1H,5H)-pyrimidinedione
  • DivK1c_000990
  • Thiamylal, analytical standard
  • Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio- (VAN)
  • 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
  • 5-Allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione #
  • 4,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-
  • pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
254.36 g/molcalc.
Exact mass
254.1089 Dacalc.
LogP (octanol/water)
1.52calc.
Topological polar surface area
58.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
5calc.
Heavy atoms
17calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CC(=O)NC(=S)N1

O=C1CC(=O)NC(=S)N1

1 ring, 9 atoms, the Thiobarbituric acid ring system.

144 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H301Toxic if swallowed.
  • H311Toxic in contact with skin.
  • H331Toxic if inhaled.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Thiamylal suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 2 suppliers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

2 suppliers in 2 countries

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Thiamylal price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Anesthetics, Intravenous
  • GABA Modulators
  • Hypnotics and Sedatives

Roles

  • central nervous system depressant
  • central nervous system drug
  • pharmaceutical
  • sedative

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Thiamylal is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Thiamylal is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Thiamylal, based on the data on this page

What is Thiamylal?

Thiamylal is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.

What is the CAS number of Thiamylal?

The CAS registry number of Thiamylal is 77-27-0.

What is the molecular formula and weight of Thiamylal?

The molecular formula of Thiamylal is C12H18N2O2S and its molar mass is 254.36 g/mol.

What is Thiamylal used for?

Known uses and roles of Thiamylal include building blocks in research and laboratory, screening compounds in research and laboratory, central nervous system depressant, central nervous system drug, pharmaceutical and 4 more.

Is Thiamylal hazardous?

Thiamylal carries the GHS signal word "Danger". Main hazards: toxic if swallowed, toxic in contact with skin, toxic if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Thiamylal?

Thiamylal is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thiamylal?

CompoundList lists 2 suppliers of Thiamylal in France and Hong Kong. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Thiamylal?

Suppliers quote Thiamylal on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Thiamylal

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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