5-(4-chlorophenyl)-1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 240950
• Molecular Formular: C18H17ClN2S
• Molecular Mass: 328.85898
• Monoisotopic Mass: 328.08009723
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1c(C(C)C)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1cnc(n1c1ccccc1C(C)C)S
• InChI: InChI=1S/C18H17ClN2S/c1-12(2)15-5-3-4-6-16(15)21-17(11-20-18(21)22)13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,20,22)
• InChIKey: XYMUSFYKWBWAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(2-isopropylphenyl)imidazole-2-thiol
• Synonyms: 5-(4-chlorophenyl)-1-(2-isopropylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06363469
• PubChem SID: 164296860
• PubChem CID: 4961579

CALCULATED PROPERTIES

• Acid pKa: 8.022458
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.352123
• LogD (pH = 7.4): 5.326378
• Log P: 5.4173
• Molar Refractivity: 105.4988 cm^3
• Polarizability: 38.792877 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.952

Product Information

• Purity: 95%