3-(pyridin-4-yl)propanethioamide

• ChemBase ID: 245534
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: C(=S)(N)CCc1ccncc1
• Canonical SMILES: NC(=S)CCc1ccncc1
• InChI: InChI=1S/C8H10N2S/c9-8(11)2-1-7-3-5-10-6-4-7/h3-6H,1-2H2,(H2,9,11)
• InChIKey: TZWYYFYHSDFIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)propanethioamide
• IUPAC Traditional name: 3-(pyridin-4-yl)propanethioamide
• Synonyms: 3-(pyridin-4-yl)propanethioamide

Database IDs

• MDL Number: MFCD01691581
• PubChem SID: 164301444
• PubChem CID: 11972138

CALCULATED PROPERTIES

• Acid pKa: 12.961507
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8042094
• LogD (pH = 7.4): 0.9190589
• Log P: 0.9208173
• Molar Refractivity: 49.6228 cm^3
• Polarizability: 19.541431 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%