4-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 230146
• Molecular Formular: C15H10ClFN2S
• Molecular Mass: 304.7697032
• Monoisotopic Mass: 304.02372523
• SMILES: c1(n(cc(n1)c1ccc(cc1)Cl)c1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)n1cc(nc1S)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10ClFN2S/c16-11-3-1-10(2-4-11)14-9-19(15(20)18-14)13-7-5-12(17)6-8-13/h1-9H,(H,18,20)
• InChIKey: XFMFKJIMAUMBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(4-fluorophenyl)imidazole-2-thiol
• Synonyms: 4-(4-Chloro-phenyl)-1-(4-fluoro-phenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD07700569
• PubChem SID: 164286056
• PubChem CID: 4230012

CALCULATED PROPERTIES

• Acid pKa: 7.5206704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9784374
• LogD (pH = 7.4): 4.7617083
• Log P: 4.9977
• Molar Refractivity: 91.2749 cm^3
• Polarizability: 32.939636 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%