1-(3-chlorophenyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 247718
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: n1(c(ncc1c1ccccc1)S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(S)ncc1c1ccccc1
• InChI: InChI=1S/C15H11ClN2S/c16-12-7-4-8-13(9-12)18-14(10-17-15(18)19)11-5-2-1-3-6-11/h1-10H,(H,17,19)
• InChIKey: QTRUCDUIWBUCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-chlorophenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(3-chlorophenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655464
• PubChem SID: 164303628
• PubChem CID: 4962046

CALCULATED PROPERTIES

• Acid pKa: 7.8779697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1571813
• LogD (pH = 7.4): 4.1016564
• Log P: 4.2233
• Molar Refractivity: 91.308 cm^3
• Polarizability: 33.336414 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.535

Product Information

• Purity: 95%