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

• ChemBase ID: 798360
• Molecular Formular: C10H17ClN6S
• Molecular Mass: 288.80018
• Monoisotopic Mass: 288.09239325
• SMILES: Cl.N(C(=NC)NC#N)CCSCc1nc[nH]c1C
• Canonical SMILES: N#CNC(=NC)NCCSCc1nc[nH]c1C.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: N-cyano-N''-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride
• IUPAC Traditional name: cimetidine hydrochloride
• Synonyms: 3-cyano-2-methyl-1-(2-((5-methyl-1h-imidazol-4-yl)methylsulfanyl)ethyl)guanidine hydrochloride

Database IDs

• CAS Number: 70059-30-2

CALCULATED PROPERTIES

• Acid pKa: 13.3825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0659736
• LogD (pH = 7.4): -0.21997932
• Log P: -0.109356105
• Molar Refractivity: 70.3171 cm^3
• Polarizability: 25.88721 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%