4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 230120
• Molecular Formular: C17H15ClN2S
• Molecular Mass: 314.8324
• Monoisotopic Mass: 314.06444717
• SMILES: n1(c(nc(c1)c1ccc(cc1)Cl)S)c1c(ccc(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1cn(c(n1)S)c1cc(C)ccc1C
• InChI: InChI=1S/C17H15ClN2S/c1-11-3-4-12(2)16(9-11)20-10-15(19-17(20)21)13-5-7-14(18)8-6-13/h3-10H,1-2H3,(H,19,21)
• InChIKey: YUOIDGIOCWNPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazole-2-thiol
• Synonyms: 4-(4-Chloro-phenyl)-1-(2,5-dimethyl-phenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD01794370
• PubChem SID: 164286030
• PubChem CID: 854791

CALCULATED PROPERTIES

• Acid pKa: 8.040832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7762017
• LogD (pH = 7.4): 5.7057486
• Log P: 5.7926
• Molar Refractivity: 101.1409 cm^3
• Polarizability: 36.877426 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.523

Product Information

• Purity: 95%