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Heterocyclic building blocks

Oxythiamine

Also known as Thiazolium, 3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, Oxythiamine (Hydroxythiamin), 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one

CAS 136-16-3Formula C12H16N3O2S+Molar mass 266.35 g/molEC 209-483-4
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Oxythiamine chemical structure, C12H16N3O2S+, CAS 136-16-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
136-16-3
Formula
C12H16N3O2S+
Molar mass
266.35 g/mol
EC number
209-483-4
HS code
293410
Category
Heterocyclic building blocks

What is Oxythiamine?

Plain description, key identifiers and synonyms

Oxythiamine(1+) is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CAS number
136-16-3 CAS number cross-checkedOther or deprecated CAS: 582-36-5
EC number
209-483-4
Molecular formula
C12H16N3O2S+
UNII
1MF36SYZ22
InChIKey
SRDGSXVLAVRBLU-UHFFFAOYSA-O
InChI
InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1
SMILES (canonical and isomeric)
CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO

Synonyms

  • Thiazolium, 3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-
  • Oxythiamine (Hydroxythiamin)
  • 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one
  • Oxythiamin
  • 5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium
  • oxythiamine(1+)
  • Oxythiamine . HCl
  • Oxythiamine ion
  • 5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride
  • Oxythiamine cation
  • 5-(2-Hydroxyethyl)-3-((4-hydroxy-2-methyl-5-pyrimidinyl)methyl)-4-methyl-thiazolium
  • C12H16N3O2S+
  • 5-[[5-(2-hydroxyethyl)-4-methyl-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one
  • Thiazolium, 5-(2-hydroxyethyl)-3-((4-hydroxy-2-methyl-5-pyrimidinyl)methyl)-4-methyl-
  • 3-[(3,4-Dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-thiazolium
  • 5-(2-Hydroxyethyl)-4-methyl-3-((2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl)thiazol-3-ium
  • 5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium
  • Thiazolium, 3-((3,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-

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
266.35 g/molcalc.
Exact mass
266.0958 Dacalc.
LogP (octanol/water)
0.32calc.
Topological polar surface area
69.86 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
4calc.
Heavy atoms
18calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.42calc.
Formal charge
1calc.
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, O=c1[nH]cncc1C[n+]1ccsc1

O=c1[nH]cncc1C[n+]1ccsc1

2 rings, 13 atoms.

8 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.

Oxythiamine suppliers

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Where suppliers are based

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Oxythiamine 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

Pharmacological actions

  • Antimetabolites

Roles

  • antagonist
  • antimetabolite
  • vitamin B1 antagonist

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 Oxythiamine is traded under.

HS 2934.10Indicative HS code

Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…

World exports in 2024
$3.88B
−16.1% vs 2023, imports $3.12B
2019 to 2024
Top exporters
  1. Switzerland * partner reported36.4%
  2. Ireland28.8%
  3. China10.0%
Top importers
  1. Canada33.4%
  2. United States14.4%
  3. Ireland13.1%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Oxythiamine?

Oxythiamine(1+) is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.

What is the CAS number of Oxythiamine?

The CAS registry number of Oxythiamine is 136-16-3. Other or deprecated CAS numbers: 582-36-5.

What is the molecular formula and weight of Oxythiamine?

The molecular formula of Oxythiamine is C12H16N3O2S+ and its molar mass is 266.35 g/mol.

What is Oxythiamine used for?

Known uses and roles of Oxythiamine include building blocks in research and laboratory, screening compounds in research and laboratory, antagonist, antimetabolite, vitamin b1 antagonist and 1 more.

Is Oxythiamine hazardous?

No GHS hazard classification for Oxythiamine 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 Oxythiamine?

Oxythiamine is usually classified under HS code 293410 (Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Oxythiamine?

CompoundList lists 1 supplier of Oxythiamine in Singapore. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Oxythiamine?

Suppliers quote Oxythiamine 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

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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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