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

• ChemBase ID: 240107
• Molecular Formular: C19H20N2S
• Molecular Mass: 308.4405
• Monoisotopic Mass: 308.13471965
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1c(C(C)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccccc1C(C)C)S
• InChI: InChI=1S/C19H20N2S/c1-13(2)16-6-4-5-7-17(16)21-18(12-20-19(21)22)15-10-8-14(3)9-11-15/h4-13H,1-3H3,(H,20,22)
• InChIKey: WGYRODCLCDECGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358639
• PubChem SID: 164296017
• PubChem CID: 4868390

CALCULATED PROPERTIES

• Acid pKa: 8.496116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2987766
• LogD (pH = 7.4): 5.333064
• Log P: 5.3665
• Molar Refractivity: 105.7352 cm^3
• Polarizability: 38.787357 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.736

Product Information

• Purity: 95%