6-aminopyridine-3-carbothioamide

• ChemBase ID: 136677
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: c1cc(ncc1C(=S)N)N
• Canonical SMILES: Nc1ccc(cn1)C(=S)N
• InChI: InChI=1S/C6H7N3S/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: LCKBJNNMWMUYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-3-carbothioamide
• IUPAC Traditional name: 6-aminopyridine-3-carbothioamide
• Synonyms: 2-Aminopyridyl-5-thioamide; 6-Aminothionicotinamide; 6-Aminopyridine-3-thioamide; 6-aminopyridine-3-carbothioamide; 2-Aminopyridine-5-thiocarboxamide; 2-氨基吡啶-5-硫代甲酰胺

Database IDs

• CAS Number: 53268-33-0
• MDL Number: MFCD09932294
• PubChem SID: 162230947
• PubChem CID: 3931107

CALCULATED PROPERTIES

• Acid pKa: 12.248947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25472412
• LogD (pH = 7.4): 0.24831475
• Log P: 0.26161483
• Molar Refractivity: 45.9843 cm^3
• Polarizability: 16.772762 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175°C; 177-182 °C; 179 - 181°C
• Hydrophobicity(logP): 0.395

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: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H7N3S

DETAILS

Sigma Aldrich - 733601

包装
500 mg in glass bottle