IUPAC name
(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
SMILES
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N
Compound class
Anti-Ulcer Agents; Adjuvants; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; H2 Antagonists; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
For the treatment and the management of acid-reflux disorders (GERD), peptic ulcer disease, heartburn, and acid indigestion.
Common name
Cimetidine
IUPAC name
(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
SMILES
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N
INCHI
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
FORMULA
C10H16N6S
Common name
Cimetidine
IUPAC name
(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
Molecular weight
252.339
clogP
1.519
clogS
-3.471
HBond Acceptor
3
HBond Donor
3
Total Polar Surface Area
114.19
Number of Rings
1
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00051 | 5-methyl-1H-imidazole |
|
[nH]1c(cnc1)C | 0.0021 |
| FDBF00052 | methylsulfanylmethane |
|
S(C)C | 0.0072 |
| FDBF00055 | methylsulfanylethane |
|
S(C)CC | 0.0089 |
| FDBF00099 | ethanethiol |
|
CCS | 0.0165 |
| FDBF00385 | N,N'-dimethylformamidine |
|
N(C=NC)C | 0.0014 |
| FDBF01113 | 4,5-dimethyl-1H-imidazole |
|
[nH]1c(c(nc1)C)C | 0.0007 |
| FDBF01114 | N-ethyl-N'-methyl-formamidine |
|
N(C=NC)CC | 0.0003 |
| FDBF01115 | 5-methyl-4-(methylsulfanylmethyl)-1H-imidazole |
|
S(Cc1c([nH]cn1)C)C | 0.0003 |
| FDBF01116 | 4-(ethylsulfanylmethyl)-5-methyl-1H-imidazole |
|
S(Cc1c([nH]cn1)C)CC | 0.0003 |
| FDBF01117 | cyanamide |
|
NC#N | 0.0010 |
