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Heterocyclic building blocks

Allithiamine

Also known as N-((4-amino-2-methylpyrimidin-5-yl)methyl)-N-((E)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl)formamide, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide, Thiamin-allyl-disulfid

CAS 554-44-9Formula C15H22N4O2S2Molar mass 354.50 g/mol
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Allithiamine chemical structure, C15H22N4O2S2, CAS 554-44-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
554-44-9
Formula
C15H22N4O2S2
Molar mass
354.50 g/mol
HS code
293359
Category
Heterocyclic building blocks

What is Allithiamine?

Plain description, key identifiers and synonyms

Allithiamine is an aminopyrimidine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
CAS number
554-44-9 CAS number cross-checked
Molecular formula
C15H22N4O2S2
UNII
83SWN21920
InChIKey
WNCAVNGLACHSRZ-KAMYIIQDSA-N
InChI
InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-
Canonical SMILES
C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
Isomeric SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C

Synonyms

  • N-((4-amino-2-methylpyrimidin-5-yl)methyl)-N-((E)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl)formamide
  • N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
  • Thiamin-allyl-disulfid
  • Thiamine allyl disulfide
  • N-(4-Amino-2-methyl-5-pyrimidinylmethyl)-N-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamid
  • Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-
  • N-((4-Amino-2-methylpyrimidin-5-yl)methyl)-N-((1Z)-4-hydroxy-1-methyl-2-(prop-2-en-1-yldisulfanyl)but-1-en-1-yl)formamide
  • N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulanyl)pent-2-en-2-yl]ormamide

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
354.50 g/molcalc.
Exact mass
354.1184 Dacalc.
LogP (octanol/water)
2.51calc.
Topological polar surface area
92.34 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
10calc.
Heavy atoms
23calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.4calc.
Formal charge
0calc.
Stereocentres
0calc.
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, c1cncnc1

c1cncnc1

1 ring, 6 atoms, the Pyrimidine ring system.

18,999 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.

Allithiamine suppliers

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

Frequently asked questions

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

What is Allithiamine?

Allithiamine is an aminopyrimidine.

What is the CAS number of Allithiamine?

The CAS registry number of Allithiamine is 554-44-9.

What is the molecular formula and weight of Allithiamine?

The molecular formula of Allithiamine is C15H22N4O2S2 and its molar mass is 354.50 g/mol.

What is Allithiamine used for?

Known uses and roles of Allithiamine include building blocks in research and laboratory.

Is Allithiamine hazardous?

No GHS hazard classification for Allithiamine 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 Allithiamine?

Allithiamine 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 Allithiamine?

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

What is the price of Allithiamine?

Suppliers quote Allithiamine 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 Allithiamine

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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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