Cimetidine | SBID = 327 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 114.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 3.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 196.4 | ||
| Sum Formula: | C10H16N6S | ||
| M / g/mol: | 252.34 | ||
| Complexity: | 296.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: drug
- Name: Cimetidine
- Preferred Abbreviation: Cimetidine
- IUPAC Name: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
- CAS: 51481-61-9
- CID: 2756
- InChiKey: AQIXAKUUQRKLND-UHFFFAOYSA-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)
- CanoSmiles: CC1=C(N=CN1)CSCCNC(=NC)NC#N
- IsoSmiles: CC1=C(N=CN1)CSCCNC(=NC)NC#N
