3-aminopyridine-2-carbothioamide

• ChemBase ID: 292544
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: S=C(c1ncccc1N)N
• Canonical SMILES: NC(=S)c1ncccc1N
• InChI: InChI=1S/C6H7N3S/c7-4-2-1-3-9-5(4)6(8)10/h1-3H,7H2,(H2,8,10)
• InChIKey: YWTSYBYHENEZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-2-carbothioamide
• IUPAC Traditional name: 3-aminopyridine-2-carbothioamide
• Synonyms: 3-Aminopyridine-2-carbothioamide

Database IDs

• CAS Number: 42242-12-6
• PubChem SID: 180678075
• PubChem CID: 22633096

CALCULATED PROPERTIES

• Acid pKa: 14.330111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0481435
• LogD (pH = 7.4): 0.052945994
• Log P: 0.05300764
• Molar Refractivity: 45.2988 cm^3
• Polarizability: 16.782406 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%