2-aminopyridine-3-carbothioamide

• ChemBase ID: 259951
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: c1(C(=S)N)c(nccc1)N
• Canonical SMILES: NC(=S)c1cccnc1N
• InChI: InChI=1S/C6H7N3S/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: DXTFWTHGGXGSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-3-carbothioamide
• IUPAC Traditional name: 2-aminopyridine-3-carbothioamide
• Synonyms: 2-aminopyridine-3-carbothioamide

Database IDs

• CAS Number: 42242-05-7
• MDL Number: MFCD09929074
• PubChem SID: 164315861
• PubChem CID: 22633093

CALCULATED PROPERTIES

• Acid pKa: 11.825681
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38373944
• LogD (pH = 7.4): 0.24101481
• Log P: 0.26161483
• Molar Refractivity: 45.9843 cm^3
• Polarizability: 16.775002 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -1.596

Product Information

• Purity: 95%; 95+%