4-(trifluoromethyl)pyridine-3-carbothioamide

• ChemBase ID: 99761
• Molecular Formular: C7H5F3N2S
• Molecular Mass: 206.1882096
• Monoisotopic Mass: 206.01255383
• SMILES: n1cc(c(cc1)C(F)(F)F)C(=S)N
• Canonical SMILES: NC(=S)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C7H5F3N2S/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)
• InChIKey: HOPAEPDXFOSQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-3-carbothioamide
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-3-carbothioamide
• Synonyms: 4-(Trifluoromethyl)nicotinthioamide; 4-(Trifluoromethyl)pyridine-3-thiocarboxamide 95+%; 4-(trifluoromethyl)pyridine-3-carbothioamide

Database IDs

• CAS Number: 158063-54-8
• MDL Number: MFCD00205806
• PubChem SID: 162086010
• PubChem CID: 2777771

CALCULATED PROPERTIES

• Acid pKa: 10.586823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3597227
• LogD (pH = 7.4): 1.3738887
• Log P: 1.3739318
• Molar Refractivity: 46.9441 cm^3
• Polarizability: 16.804314 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 95%