5-aminopyridine-2-carbothioamide

• ChemBase ID: 292545
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: S=C(c1ncc(N)cc1)N
• Canonical SMILES: Nc1ccc(nc1)C(=S)N
• InChI: InChI=1S/C6H7N3S/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,7H2,(H2,8,10)
• InChIKey: DEIFFQUHWALUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1347815-39-7
• MDL Number: MFCD20265328
• PubChem SID: 180678076
• PubChem CID: 70701031

CALCULATED PROPERTIES

• Acid pKa: 14.728608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.049558952
• LogD (pH = 7.4): 0.052964002
• Log P: 0.05300764
• Molar Refractivity: 45.2988 cm^3
• Polarizability: 16.780283 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 97%