2-chloropyridine-3-carbothioamide

• ChemBase ID: 298074
• Molecular Formular: C6H5ClN2S
• Molecular Mass: 172.6353
• Monoisotopic Mass: 171.98619685
• SMILES: c1cc(c(nc1)Cl)C(=S)N
• Canonical SMILES: NC(=S)c1cccnc1Cl
• InChI: InChI=1S/C6H5ClN2S/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)
• InChIKey: UIBDAMGTUPCTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-carbothioamide
• IUPAC Traditional name: 2-chloropyridine-3-carbothioamide
• Synonyms: 2-Chloropyridine-3-thiocarboxamide; 2-Chlorothionicotinamide; 2-氯硫代烟碱酰胺

Database IDs

• MDL Number: MFCD16659867
• PubChem SID: 180683605
• PubChem CID: 15631431

CALCULATED PROPERTIES

• Acid pKa: 10.043826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3203113
• LogD (pH = 7.4): 1.3211823
• Log P: 1.3203051
• Molar Refractivity: 46.8365 cm^3
• Polarizability: 17.577059 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%