1-(4-ethoxyphenyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 240928
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(ncc1c1ccccc1)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)ncc1c1ccccc1
• InChI: InChI=1S/C17H16N2OS/c1-2-20-15-10-8-14(9-11-15)19-16(12-18-17(19)21)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,18,21)
• InChIKey: DZEXPJCQBLAYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(4-ethoxyphenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06363466
• PubChem SID: 164296838
• PubChem CID: 4961576

CALCULATED PROPERTIES

• Acid pKa: 8.205648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7298715
• LogD (pH = 7.4): 3.73298
• Log P: 3.7951
• Molar Refractivity: 97.715 cm^3
• Polarizability: 35.866474 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.319

Product Information

• Purity: 95%