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

• ChemBase ID: 247733
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1cnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H11ClN2S/c16-12-8-6-11(7-9-12)14-10-17-15(19)18(14)13-4-2-1-3-5-13/h1-10H,(H,17,19)
• InChIKey: ZUHUPNVZKHINMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655466
• PubChem SID: 164303643
• PubChem CID: 4846975

CALCULATED PROPERTIES

• Acid pKa: 7.871147
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1573243
• LogD (pH = 7.4): 4.1000075
• Log P: 4.2233
• Molar Refractivity: 91.308 cm^3
• Polarizability: 33.335106 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 5.525

Product Information

• Purity: 95%