5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 241136
• Molecular Formular: C17H15ClN2S
• Molecular Mass: 314.8324
• Monoisotopic Mass: 314.06444717
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1c(cccc1C)C
• Canonical SMILES: Clc1ccc(cc1)c1cnc(n1c1c(C)cccc1C)S
• InChI: InChI=1S/C17H15ClN2S/c1-11-4-3-5-12(2)16(11)20-15(10-19-17(20)21)13-6-8-14(18)9-7-13/h3-10H,1-2H3,(H,19,21)
• InChIKey: JIARDHPJKMSXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)imidazole-2-thiol
• Synonyms: 5-(4-chlorophenyl)-1-(2,6-dimethylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06364479
• PubChem SID: 164297046
• PubChem CID: 4961588

CALCULATED PROPERTIES

• Acid pKa: 7.9983873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0926847
• LogD (pH = 7.4): 5.062201
• Log P: 5.1577
• Molar Refractivity: 101.3904 cm^3
• Polarizability: 36.866062 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.523

Product Information

• Purity: 95%