1-(2,6-dimethylphenyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 241141
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1(c(ncc1c1ccccc1)S)c1c(cccc1C)C
• Canonical SMILES: Sc1ncc(n1c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C17H16N2S/c1-12-7-6-8-13(2)16(12)19-15(11-18-17(19)20)14-9-4-3-5-10-14/h3-11H,1-2H3,(H,18,20)
• InChIKey: DKUGUJCHUDMCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-5-phenylimidazole-2-thiol
• Synonyms: 1-(2,6-dimethylphenyl)-5-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06364477
• PubChem SID: 164297051
• PubChem CID: 4961589

CALCULATED PROPERTIES

• Acid pKa: 8.46162
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5753455
• LogD (pH = 7.4): 4.603739
• Log P: 4.6397
• Molar Refractivity: 96.5856 cm^3
• Polarizability: 35.095936 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.808

Product Information

• Purity: 95%