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

• ChemBase ID: 116733
• Molecular Formular: C15H10BrFN2S
• Molecular Mass: 349.2207032
• Monoisotopic Mass: 347.97320955
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrFN2S/c16-11-3-1-10(2-4-11)14-9-18-15(20)19(14)13-7-5-12(17)6-8-13/h1-9H,(H,18,20)
• InChIKey: ISDYQDOOXZVZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986840
• PubChem SID: 162101984
• PubChem CID: 33678998

CALCULATED PROPERTIES

• Acid pKa: 7.4547105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5680504
• LogD (pH = 7.4): 4.371448
• Log P: 4.6366
• Molar Refractivity: 94.3424 cm^3
• Polarizability: 33.743015 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.413

Product Information

• Purity: 95+%