Thiamine

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 410
Total Number of Articles : 802
PubChem 1130
Molecular Formula

C12H17N4OS+

SMILES

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

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

synonyms
  • thiamine
  • thiamin
  • vitamin B1
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Properties
Property Value
MW 265.36 g/mol
HBD 2
HBA 5
Rotatable Bond Count 4
Exact Mass 265.11230735 g/mol
Monoisotopic Mass 265.11230735 g/mol
Heavy Atom Count 18
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 269
xlogp 1
Topological Polar Surface Area 104