1-[4-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116716
• Molecular Formular: C16H11F2N3O3S
• Molecular Mass: 363.3386464
• Monoisotopic Mass: 363.04891867
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)ncc1c1cccc(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C16H11F2N3O3S/c17-15(18)24-13-6-4-11(5-7-13)20-14(9-19-16(20)25)10-2-1-3-12(8-10)21(22)23/h1-9,15H,(H,19,25)
• InChIKey: FPBVXZRKRBMNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)imidazole-2-thiol
• Synonyms: 1-[4-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986828
• PubChem SID: 162101598
• PubChem CID: 33678952

CALCULATED PROPERTIES

• Acid pKa: 7.3125005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.196378
• LogD (pH = 7.4): 3.9267821
• Log P: 4.2604
• Molar Refractivity: 100.3 cm^3
• Polarizability: 35.22428 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.00392

Product Information

• Purity: 95+%