6-chloro-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)pyridine-3-carboxamide

• ChemBase ID: 96711
• Molecular Formular: C14H10ClF3N4OS
• Molecular Mass: 374.7686096
• Monoisotopic Mass: 374.0215943
• SMILES: n1cc(ccc1Cl)C(=O)NNC(=S)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: S=C(Nc1cccc(c1)C(F)(F)F)NNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C14H10ClF3N4OS/c15-11-5-4-8(7-19-11)12(23)21-22-13(24)20-10-3-1-2-9(6-10)14(16,17)18/h1-7H,(H,21,23)(H2,20,22,24)
• InChIKey: JUADEFBKMCJLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)pyridine-3-carboxamide
• Synonyms: N1-[3-(trifluoromethyl)phenyl]-2-[(6-chloro-3-pyridyl)carbonyl]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00833106
• PubChem SID: 162083360
• PubChem CID: 2781955

CALCULATED PROPERTIES

• Acid pKa: 7.9267883
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.514861
• LogD (pH = 7.4): 3.409745
• Log P: 3.5164032
• Molar Refractivity: 90.8079 cm^3
• Polarizability: 32.5336 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true