4-aminopyridine-2-carbothioamide

• ChemBase ID: 292546
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: S=C(c1nccc(N)c1)N
• Canonical SMILES: Nc1ccnc(c1)C(=S)N
• InChI: InChI=1S/C6H7N3S/c7-4-1-2-9-5(3-4)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: YHUGYOHZVQQVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-2-carbothioamide
• IUPAC Traditional name: 4-aminopyridine-2-carbothioamide
• Synonyms: 4-Aminopyridine-2-carbothioamide

Database IDs

• CAS Number: 1343641-19-9
• PubChem SID: 180678077
• PubChem CID: 62926761

CALCULATED PROPERTIES

• Acid pKa: 13.956783
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0904588
• LogD (pH = 7.4): -0.06305401
• Log P: 0.05300764
• Molar Refractivity: 45.2988 cm^3
• Polarizability: 16.776815 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%