1-(4-chlorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116700
• Molecular Formular: C16H13ClN2S
• Molecular Mass: 300.80582
• Monoisotopic Mass: 300.04879711
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccc(cc1)Cl)S
• InChI: InChI=1S/C16H13ClN2S/c1-11-2-4-12(5-3-11)15-10-18-16(20)19(15)14-8-6-13(17)7-9-14/h2-10H,1H3,(H,18,20)
• InChIKey: NOMYRAOYOOXPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1-(4-chlorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986816
• PubChem SID: 162101729
• PubChem CID: 33678903

CALCULATED PROPERTIES

• Acid pKa: 7.9372563
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.621379
• LogD (pH = 7.4): 4.582367
• Log P: 4.6905
• Molar Refractivity: 96.3492 cm^3
• Polarizability: 35.08827 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.352

Product Information

• Purity: 95+%