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Heterocyclic building blocks

Thiohexital

Also known as Lilly 22113, LY 22113, 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

CAS 7651-40-3Formula C13H16N2O2SMolar mass 264.35 g/mol
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Thiohexital chemical structure, C13H16N2O2S, CAS 7651-40-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
7651-40-3
Formula
C13H16N2O2S
Molar mass
264.35 g/mol
HS code
293359
Category
Heterocyclic building blocks

What is Thiohexital?

Plain description, key identifiers and synonyms

Thiohexital is a chemical substance with the molecular formula C13H16N2O2S and a molar mass of 264.35 g/mol. Its CAS registry number is 7651-40-3. The IUPAC name is 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CAS number
7651-40-3 CAS number cross-checked
Molecular formula
C13H16N2O2S
UNII
Y306914B95
InChIKey
ZGYJMOZAMSVQBT-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O2S/c1-4-6-7-9(3)13(8-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,8H2,1,3H3,(H2,14,15,16,17,18)
SMILES (canonical and isomeric)
CCC#CC(C)C1(C(=O)NC(=S)NC1=O)CC=C

Synonyms

  • Lilly 22113
  • LY 22113
  • 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
  • Rac thiohexital
  • (+-)-5-Allyl-5-(1-methyl-2-pentynyl)-2-thiobarbituric acid
  • 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-2-thioxo-, (+-)-
  • 5-allyl-5-(hex-3-yn-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
  • Barbituric acid, 5-allyl-5-(1-methyl-2-pentynyl)-2-thio-, (+-)-
  • dl-5-Allyl-5-(1-methyl-2-pentynyl)-2-thiobarbituric acid
  • (+/-)-5-Allyl-5-(1-methyl-2-pentynyl)-2-thiobarbituric acid
  • 5-(Hex-3-yn-2-yl)-4,6-dihydroxy-5-(prop-2-en-1-yl)pyrimidine-2(5H)-thione
  • Barbituric acid, 5-allyl-5-(1-methyl-2-pentynyl)-2-thio-, (+/-)-
  • 4,6(1H,5H)-pyrimidinedione, dihydro-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-2-thioxo-
  • 4,6(1H,5H)-pyrimidinedione, dihydro-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-2-thioxo-, (+/-)-

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
264.35 g/molcalc.
Exact mass
264.0932 Dacalc.
LogP (octanol/water)
1.13calc.
Topological polar surface area
58.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
3calc.
Heavy atoms
18calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.46calc.
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

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Thiohexital suppliers

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Thiohexital price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

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 Thiohexital 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 Thiohexital is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Thiohexital?

Thiohexital is a chemical substance with the molecular formula C13H16N2O2S and a molar mass of 264.35 g/mol. Its CAS registry number is 7651-40-3. The IUPAC name is 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the CAS number of Thiohexital?

The CAS registry number of Thiohexital is 7651-40-3.

What is the molecular formula and weight of Thiohexital?

The molecular formula of Thiohexital is C13H16N2O2S and its molar mass is 264.35 g/mol.

What is Thiohexital used for?

Known uses and roles of Thiohexital include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Thiohexital hazardous?

No GHS hazard classification for Thiohexital is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Thiohexital?

Thiohexital 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 Thiohexital?

Post a free request on CompoundList and suppliers of Thiohexital will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Thiohexital?

Suppliers quote Thiohexital 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 Thiohexital

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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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