chempirical

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium

C12H17N4OS+CAS 70-16-6265.35 g/mol

Open in Covalent MOL file
NN+SHONHNH
Alcohol

Properties

Molecular formula
C12H17N4OS+
Molar mass
265.35 g/mol
Exact mass
265.1123 Da
logP
0.44Crippen estimate
Polar surface area
76.6 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
4

Identifiers

CAS number
70-16-6
SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1
InChIKey
JZRWCGZRTZMZEH-UHFFFAOYSA-N
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

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Names and synonyms

3 names
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-
  • Thiamine ion
  • 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

Work with 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Vitamin B159-43-894 % similar Thiamine pyrophosphate154-87-057 % similar Toxopyrimidine73-67-649 % similar 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride4568-71-246 % similar 3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide54016-70-545 % similar 4-Amino-2-methyl-5-pyrimidinemethanamine95-02-343 % similar Thiamine disulfide67-16-339 % similar Prosultiamine59-58-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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