Chemical substance record

Thiamine(1+)

70-16-6C₁₂H₁₇N₄OS265.362 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	70-16-6	ChEBI ↗
Molecular formula	C₁₂H₁₇N₄OS	ChEBI ↗
Molar mass	265.362 g/mol	ChEBI ↗
Monoisotopic mass	265.11176 Da	ChEBI ↗
Formal charge	1	ChEBI ↗
ChEBI identifier	CHEBI:18385	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	265.36 g/mol	PubChem ↗
Exact mass	265.11230735 Da	PubChem ↗
Computed XLogP	1	PubChem ↗
Topological polar surface area (Å²)	104	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	5	PubChem ↗
Rotatable bonds	4	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

thiamine(1+)

IUPAC name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

InChIKey

JZRWCGZRTZMZEH-UHFFFAOYSA-N

SMILES

Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

InChI

InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

Names & synonyms

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

primary alcoholChEBI parent class · 15734 ↗vitamin B1ChEBI parent class · 26948 ↗

alcohol organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

mouse metaboliteSaccharomyces cerevisiae metaboliteEscherichia coli metabolitehuman metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00376844 mol

Uses 265.362 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 12 atoms

54.31%

N

Nitrogen · 4 atoms

21.11%

S

Sulfur · 1 atom

12.09%

H

Hydrogen · 17 atoms

6.46%

O

Oxygen · 1 atom

6.03%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Lipophilic thiamine treatment in long-standing insulin-dependent diabetes mellitus. ↗Acta diabetologica · 1999 Jun · PMID 10436256

Cloning of the human thiamine transporter, a member of the folate transporter family. ↗The Journal of biological chemistry · 1999 Nov 5 · PMID 10542220

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:18385

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 1130 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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