5-(trifluoromethyl)pyridine-2-carbothioamide

• ChemBase ID: 54350
• Molecular Formular: C7H5F3N2S
• Molecular Mass: 206.1882096
• Monoisotopic Mass: 206.01255383
• SMILES: n1c(ccc(c1)C(F)(F)F)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2S/c8-7(9,10)4-1-2-5(6(11)13)12-3-4/h1-3H,(H2,11,13)
• InChIKey: ORSQVELABPHSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-carbothioamide
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-carbothioamide
• Synonyms: 5-(Trifluoromethyl)pyridine-2-thioamide; 5-(Trifluoromethyl)pyridine-2-thiocarboxamide 95+%

Database IDs

• CAS Number: 175277-51-7
• MDL Number: MFCD00205810
• PubChem SID: 162059113
• PubChem CID: 2777773

CALCULATED PROPERTIES

• Acid pKa: 13.700863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7596518
• LogD (pH = 7.4): 1.7597806
• Log P: 1.7597821
• Molar Refractivity: 46.5721 cm^3
• Polarizability: 16.80975 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%