2-(pyridin-3-yl)ethanethioamide

• ChemBase ID: 299919
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: c1cc(cnc1)CC(=S)N
• Canonical SMILES: NC(=S)Cc1cccnc1
• InChI: InChI=1S/C7H8N2S/c8-7(10)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,8,10)
• InChIKey: VSBVYPLNYOJQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)ethanethioamide
• IUPAC Traditional name: 2-(pyridin-3-yl)ethanethioamide
• Synonyms: 2-(3-Pyridyl)thioacetamide

Database IDs

• CAS Number: 51451-44-6
• MDL Number: MFCD01691795
• PubChem SID: 180685450
• PubChem CID: 3039978

CALCULATED PROPERTIES

• Acid pKa: 12.586265
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39229777
• LogD (pH = 7.4): 0.47505784
• Log P: 0.47624865
• Molar Refractivity: 45.0218 cm^3
• Polarizability: 17.69507 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%