2-(pyridin-2-yl)ethanethioamide

• ChemBase ID: 256974
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: C(=S)(Cc1ncccc1)N
• Canonical SMILES: NC(=S)Cc1ccccn1
• InChI: InChI=1S/C7H8N2S/c8-7(10)5-6-3-1-2-4-9-6/h1-4H,5H2,(H2,8,10)
• InChIKey: GRQAYQPAICYODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26414-86-8
• MDL Number: MFCD01692541
• PubChem SID: 164312884
• PubChem CID: 3035163

CALCULATED PROPERTIES

• Acid pKa: 12.364345
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.830235
• LogD (pH = 7.4): 0.861686
• Log P: 0.862099
• Molar Refractivity: 44.6498 cm^3
• Polarizability: 17.69592 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.017

Safety Information

• RTECS: UR8520000
• 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: 95%; 97%