Wikipedia:  

Thiamin

Aneurin; Vitamin B1; Antiberiberi factor; Thiamine; Thiamin
Molecular Formula
C12 H17 N4 O S +
Natural Isotopic Abundance Mass
265.3540314201
Mono-Isotopic Molecular Masses
C12N14:   265.1123068786
C13N14:   277.152016352
C12N15:   269.1004464514
C13N15:   281.140704505
Thiamin image
Thiamin
InCHi String:
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

canonical SMILES:
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO


IUPAC: IUPAC systematic
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol

IUPAC traditional: IUPAC openeye: IUPAC cas
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethanol



PubChem Substance (SID):   85165079   3668
PubChem Compound (CID):   1130
KEGG: Compound ID   C00378
CAS Registry IDs:   59-43-8
PDB Chemical Component   VIB
Miscellaneous Databases and IDs:   ChemIDplus *na

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.