IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
SMILES
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
Compound class
Vitamin B Complex; Vitamins; Alimentary Tract and Metabolism; Vitamin B1, Plain;
Therapeutic area
For the treatment of thiamine and niacin deficiency states, Korsakov's alcoholic psychosis, Wernicke-Korsakov syndrome, delirium, and peripheral neuritis.
Common name
Thiamine
IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
SMILES
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
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
FORMULA
C12H17N4OS
Common name
Thiamine
IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Molecular weight
265.355
clogP
1.171
clogS
-2.999
HBond Acceptor
3
HBond Donor
3
Total Polar Surface Area
104.15
Number of Rings
2
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00108 | 3,4-dimethylthiazole |
|
CN1C(=CS[CH]1)C | 0.0003 |
| FDBF00109 | 2,5-dimethylpyrimidin-4-amine |
|
Cc1c(nc(nc1)C)N | 0.0007 |
| FDBF00110 | 4,5-dimethylthiazole |
|
Cc1scnc1C | 0.0003 |
| FDBF00111 | 3,4,5-trimethylthiazole |
|
CN1C(=C(S[CH]1)C)C | 0.0003 |
| FDBF00112 | 2-(3,4-dimethylthiazol-5-yl)ethanol |
|
CN1C(=C(S[CH]1)CCO)C | 0.0003 |
| FDBF00113 | 4-methylthiazole |
|
s1cc(nc1)C | 0.0017 |
| FDBF00114 | 2-methylpyrimidin-4-amine |
|
Nc1nc(ncc1)C | 0.0010 |
8 ,
1
