N'-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-5-yl)propyl]sulfanyl}methanimidamide

• ChemBase ID: 126629
• Molecular Formular: C14H17ClN4S
• Molecular Mass: 308.82958
• Monoisotopic Mass: 308.08624524
• SMILES: c1cc(ccc1C/N=C(\N)/SCCCc1cnc[nH]1)Cl
• Canonical SMILES: Clc1ccc(cc1)C/N=C(/SCCCc1cnc[nH]1)\N
• InChI: InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
• InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-5-yl)propyl]sulfanyl}methanimidamide
• IUPAC Traditional name: clobenpropit
• Synonyms: Clobenpropit

Database IDs

• CAS Number: 145231-45-4
• PubChem SID: 162220959
• PubChem CID: 2790
• CHEMBL: 14690
• Chemspider ID: 2688
• IUPHAR ligand ID: 1223
• Wikipedia Title: Clobenpropit

CALCULATED PROPERTIES

• Acid pKa: 13.614219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.019571455
• LogD (pH = 7.4): 1.3184667
• Log P: 2.965203
• Molar Refractivity: 85.8826 cm^3
• Polarizability: 32.675804 Å^3
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true