3-aminopyridine-4-carbothioamide

• ChemBase ID: 292541
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: S=C(c1c(N)cncc1)N
• Canonical SMILES: NC(=S)c1ccncc1N
• InChI: InChI=1S/C6H7N3S/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,7H2,(H2,8,10)
• InChIKey: NVKAJXSGEVXGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150364-73-1
• PubChem SID: 180678072
• PubChem CID: 70701034

CALCULATED PROPERTIES

• Acid pKa: 12.134303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.42829952
• LogD (pH = 7.4): -0.33421662
• Log P: -0.33284268
• Molar Refractivity: 45.6708 cm^3
• Polarizability: 16.77386 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%