6-aminopyridine-2-carbothioamide

• ChemBase ID: 292540
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: S=C(c1nc(N)ccc1)N
• Canonical SMILES: Nc1cccc(n1)C(=S)N
• InChI: InChI=1S/C6H7N3S/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: GVFAJJVOTQJFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-2-carbothioamide
• IUPAC Traditional name: 6-aminopyridine-2-carbothioamide
• Synonyms: 6-Aminopyridine-2-carbothioamide

Database IDs

• CAS Number: 1342900-31-5
• MDL Number: MFCD09932294
• PubChem SID: 180678071
• PubChem CID: 64589015

CALCULATED PROPERTIES

• Acid pKa: 14.082912
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5681333
• LogD (pH = 7.4): 0.6463659
• Log P: 0.64746517
• Molar Refractivity: 45.6123 cm^3
• Polarizability: 16.78107 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%