1-(2-fluorophenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 248421
• Molecular Formular: C16H13FN2S
• Molecular Mass: 284.3512232
• Monoisotopic Mass: 284.07834765
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccccc1F)S
• InChI: InChI=1S/C16H13FN2S/c1-11-6-8-12(9-7-11)15-10-18-16(20)19(15)14-5-3-2-4-13(14)17/h2-10H,1H3,(H,18,20)
• InChIKey: QDIUBSQFBVGNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655539
• PubChem SID: 164304331
• PubChem CID: 4962102

CALCULATED PROPERTIES

• Acid pKa: 7.999906
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.245943
• LogD (pH = 7.4): 4.2167797
• Log P: 4.312
• Molar Refractivity: 91.7608 cm^3
• Polarizability: 32.874527 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.464

Product Information

• Purity: 95%