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

• ChemBase ID: 230141
• Molecular Formular: C15H10ClFN2S
• Molecular Mass: 304.7697032
• Monoisotopic Mass: 304.02372523
• SMILES: n1(c(nc(c1)c1ccc(cc1)Cl)S)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1cn(c(n1)S)c1ccccc1F
• InChI: InChI=1S/C15H10ClFN2S/c16-11-7-5-10(6-8-11)13-9-19(15(20)18-13)14-4-2-1-3-12(14)17/h1-9H,(H,18,20)
• InChIKey: JYJYZYKWEIEKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07700566
• PubChem SID: 164286051
• PubChem CID: 4230013

CALCULATED PROPERTIES

• Acid pKa: 7.5688477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9795985
• LogD (pH = 7.4): 4.7808914
• Log P: 4.9977
• Molar Refractivity: 91.2749 cm^3
• Polarizability: 32.947533 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%