5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 237995
• Molecular Formular: C17H15ClN2S
• Molecular Mass: 314.8324
• Monoisotopic Mass: 314.06444717
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1cc(cc(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1cnc(n1c1cc(C)cc(c1)C)S
• InChI: InChI=1S/C17H15ClN2S/c1-11-7-12(2)9-15(8-11)20-16(10-19-17(20)21)13-3-5-14(18)6-4-13/h3-10H,1-2H3,(H,19,21)
• InChIKey: IKBGDXVEEFNWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)imidazole-2-thiol
• Synonyms: 5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655120
• PubChem SID: 164293905
• PubChem CID: 3852814

CALCULATED PROPERTIES

• Acid pKa: 8.00236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.092209
• LogD (pH = 7.4): 5.0629635
• Log P: 5.1577
• Molar Refractivity: 101.3904 cm^3
• Polarizability: 36.86668 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%