3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide

• ChemBase ID: 101987
• Molecular Formular: C9H9F3N2OS
• Molecular Mass: 250.2407696
• Monoisotopic Mass: 250.03876858
• SMILES: c1(c(=O)n(CCC(=S)N)ccc1)C(F)(F)F
• Canonical SMILES: NC(=S)CCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2OS/c10-9(11,12)6-2-1-4-14(8(6)15)5-3-7(13)16/h1-2,4H,3,5H2,(H2,13,16)
• InChIKey: HNSCPXKBKQVXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide
• IUPAC Traditional name: 3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanethioamide
• Synonyms: 3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide

Database IDs

• CAS Number: 265314-18-9
• MDL Number: MFCD00832991
• PubChem SID: 162088029
• PubChem CID: 2746181

CALCULATED PROPERTIES

• Acid pKa: 12.81516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7981798
• LogD (pH = 7.4): 0.79818124
• Log P: 0.79843855
• Molar Refractivity: 58.8287 cm^3
• Polarizability: 21.217125 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%