pyridine-3-carbothioamide

• ChemBase ID: 59244
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: c1(C(=S)N)cnccc1
• Canonical SMILES: NC(=S)c1cccnc1
• InChI: InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
• InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-carbothioamide
• IUPAC Traditional name: thionicotinamide
• Synonyms: THIONICOTINAMIDE; Pyridine-3-thiocarboxamide; Thionicotinamide; Pyridine-3-carbothioamide; 硫代烟酰胺

Database IDs

• CAS Number: 4621-66-3
• EC Number: 225-036-6
• MDL Number: MFCD00006399
• Beilstein Number: 109593
• PubChem SID: 162064007
• PubChem CID: 737155

CALCULATED PROPERTIES

• Acid pKa: 11.432747
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.47301748
• LogD (pH = 7.4): 0.49581805
• Log P: 0.49608326
• Molar Refractivity: 40.9704 cm^3
• Polarizability: 15.641925 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 190°C dec.
• Flash Point: 160°C(320°F)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: QS4488000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ~98%; 98%

DETAILS

MP Biomedicals - 02101140

Anhydrous
Yellow to green crystals
Purity: ~98%

MP Biomedicals - 05218760

MP Biomedicals Rare Chemical collection