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

• ChemBase ID: 240947
• Molecular Formular: C18H18N2S
• Molecular Mass: 294.41392
• Monoisotopic Mass: 294.11906959
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccc(cc1C)C)S
• InChI: InChI=1S/C18H18N2S/c1-12-4-7-15(8-5-12)17-11-19-18(21)20(17)16-9-6-13(2)10-14(16)3/h4-11H,1-3H3,(H,19,21)
• InChIKey: HWFDVUZANJFRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363468
• PubChem SID: 164296857
• PubChem CID: 4961578

CALCULATED PROPERTIES

• Acid pKa: 8.4877825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0391493
• LogD (pH = 7.4): 5.072859
• Log P: 5.1069
• Molar Refractivity: 101.6268 cm^3
• Polarizability: 36.857178 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.307

Product Information

• Purity: 95%