2-aminopyridine-4-carbothioamide

• ChemBase ID: 292539
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: NC(=S)c1ccnc(N)c1
• Canonical SMILES: Nc1nccc(c1)C(=S)N
• InChI: InChI=1S/C6H7N3S/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: RWTVHGBAJJTNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88526-59-4
• PubChem SID: 180678070
• PubChem CID: 24693836

CALCULATED PROPERTIES

• Acid pKa: 11.970868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43265468
• LogD (pH = 7.4): 0.23748673
• Log P: 0.26161483
• Molar Refractivity: 45.9843 cm^3
• Polarizability: 16.772392 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%