3-methylpyridine-2-carbothioamide

• ChemBase ID: 297854
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: Cc1cccnc1C(=S)N
• Canonical SMILES: NC(=S)c1ncccc1C
• InChI: InChI=1S/C7H8N2S/c1-5-3-2-4-9-6(5)7(8)10/h2-4H,1H3,(H2,8,10)
• InChIKey: PEENLLJOQZUCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2-carbothioamide
• IUPAC Traditional name: 3-methylpyridine-2-carbothioamide
• Synonyms: 3-Methylpyridine-2-thiocarboxamide; 3-甲基吡啶基-2-硫代甲酰胺

Database IDs

• MDL Number: MFCD12026307
• PubChem SID: 180683385
• PubChem CID: 22494211

CALCULATED PROPERTIES

• Acid pKa: 14.261055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3907301
• LogD (pH = 7.4): 1.3952963
• Log P: 1.395355
• Molar Refractivity: 45.6396 cm^3
• Polarizability: 17.416311 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-122°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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-P501A

Product Information

• Purity: 97%