N-(2,6-dichloropyridin-4-yl)-1-[(2,4-difluorophenyl)sulfanyl]formamide

• ChemBase ID: 96096
• Molecular Formular: C12H6Cl2F2N2OS
• Molecular Mass: 335.1566464
• Monoisotopic Mass: 333.95459562
• SMILES: n1c(cc(cc1Cl)NC(=O)Sc1ccc(cc1F)F)Cl
• Canonical SMILES: O=C(Sc1ccc(cc1F)F)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H6Cl2F2N2OS/c13-10-4-7(5-11(14)18-10)17-12(19)20-9-2-1-6(15)3-8(9)16/h1-5H,(H,17,18,19)
• InChIKey: YJVLNBSRGJVLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloropyridin-4-yl)-1-[(2,4-difluorophenyl)sulfanyl]formamide
• IUPAC Traditional name: N-(2,6-dichloropyridin-4-yl)-1-[(2,4-difluorophenyl)sulfanyl]formamide
• Synonyms: 2,4-difluorophenyl [(2,6-dichloro-4-pyridyl)amino]methanethioate

Database IDs

• MDL Number: MFCD00103055
• PubChem SID: 162082745
• PubChem CID: 2780958

CALCULATED PROPERTIES

• Acid pKa: 13.940442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6789355
• LogD (pH = 7.4): 4.6789355
• Log P: 4.6789355
• Molar Refractivity: 78.7736 cm^3
• Polarizability: 28.591242 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true