4-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 230144
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: c1(n(cc(n1)c1ccc(cc1)Cl)c1ccc(cc1)OC)S
• Canonical SMILES: COc1ccc(cc1)n1cc(nc1S)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN2OS/c1-20-14-8-6-13(7-9-14)19-10-15(18-16(19)21)11-2-4-12(17)5-3-11/h2-10H,1H3,(H,18,21)
• InChIKey: IKRSEZLYYLQKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazole-2-thiol
• Synonyms: 4-(4-Chloro-phenyl)-1-(4-methoxy-phenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD03088231
• PubChem SID: 164286054
• PubChem CID: 719481

CALCULATED PROPERTIES

• Acid pKa: 7.787416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.588072
• LogD (pH = 7.4): 4.4610887
• Log P: 4.6055
• Molar Refractivity: 97.5217 cm^3
• Polarizability: 35.828686 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%