2-chloropyridine-4-carbothioamide

• ChemBase ID: 256625
• Molecular Formular: C6H5ClN2S
• Molecular Mass: 172.6353
• Monoisotopic Mass: 171.98619685
• SMILES: C(=S)(c1cc(ncc1)Cl)N
• Canonical SMILES: Clc1nccc(c1)C(=S)N
• InChI: InChI=1S/C6H5ClN2S/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
• InChIKey: SXOBQZFUVLZZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carbothioamide
• IUPAC Traditional name: 2-chloropyridine-4-carbothioamide
• Synonyms: 2-chloropyridine-4-carbothioamide; 2-Chloropyridine-4-thiocarboxamide; 2-Chlorothioisonicotinamide; 2-氯硫代烟碱

Database IDs

• MDL Number: MFCD10686940
• PubChem SID: 164312535
• PubChem CID: 20763615

CALCULATED PROPERTIES

• Acid pKa: 11.396337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3203005
• LogD (pH = 7.4): 1.3203441
• Log P: 1.3203051
• Molar Refractivity: 46.8365 cm^3
• Polarizability: 17.565268 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

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: 95%; 97%