4-aminopyridine-3-carbothioamide

• ChemBase ID: 292543
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: S=C(c1c(N)ccnc1)N
• Canonical SMILES: NC(=S)c1cnccc1N
• InChI: InChI=1S/C6H7N3S/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: UGFYAEGCZZVYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-carbothioamide
• IUPAC Traditional name: 4-aminopyridine-3-carbothioamide
• Synonyms: 4-Aminopyridine-3-carbothioamide

Database IDs

• CAS Number: 42242-22-8
• PubChem SID: 180678074
• PubChem CID: 70701032

CALCULATED PROPERTIES

• Acid pKa: 11.722126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.311128
• LogD (pH = 7.4): -0.9906576
• Log P: -0.33284268
• Molar Refractivity: 45.6708 cm^3
• Polarizability: 16.770748 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%