6-(trifluoromethyl)pyridine-3-carbothioamide

• ChemBase ID: 10083
• Molecular Formular: C7H5F3N2S
• Molecular Mass: 206.1882096
• Monoisotopic Mass: 206.01255383
• SMILES: c1c(ncc(c1)C(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2S/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
• InChIKey: PDBGSSVKKHIEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carbothioamide
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carbothioamide
• Synonyms: 6-(Trifluoromethyl)thionicotinamide; 2-(Trifluoromethyl)pyridine-5-thiocarboxamide; 6-(Trifluoromethyl)thionicotinamide

Database IDs

• CAS Number: 386715-34-0
• MDL Number: MFCD02173905
• PubChem SID: 160973390
• PubChem CID: 2777886

CALCULATED PROPERTIES

• Acid pKa: 11.249943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7597777
• LogD (pH = 7.4): 1.7598368
• Log P: 1.7597821
• Molar Refractivity: 46.5721 cm^3
• Polarizability: 16.806702 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false