3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride

• ChemBase ID: 156477
• Molecular Formular: C10H17ClN6S
• Molecular Mass: 288.80018
• Monoisotopic Mass: 288.09239325
• SMILES: Cc1c(nc[nH]1)CSCC/N=C(\NC)/NC#N.Cl
• Canonical SMILES: N#CN/C(=N/CCSCc1nc[nH]c1C)/NC.Cl
• InChI: InChI=1S/C10H16N6S.ClH/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);1H
• InChIKey: QJHCNBWLPSXHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride
• IUPAC Traditional name: 3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride
• Synonyms: Cimetidine hydrochloride

Database IDs

• CAS Number: 70059-30-2
• EC Number: 274-297-2
• MDL Number: MFCD01724314
• Beilstein Number: 5668216
• PubChem SID: 162250615
• PubChem CID: 50963

CALCULATED PROPERTIES

• Acid pKa: 13.382496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0659236
• LogD (pH = 7.4): -0.21997723
• Log P: -0.109356105
• Molar Refractivity: 70.3171 cm^3
• Polarizability: 25.88739 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MF0035100
• German water hazard class: 3

Product Information

• Pharmacopeia Traceability: traceable to PhEur C2175500; traceable to USP 1134073
• Empirical Formula (Hill Notation): C10H16N6S · HCl