5-carbamothioylpyridine-2-carboxamide

• ChemBase ID: 282552
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(C(=S)N)cnc(C(=O)N)cc1
• Canonical SMILES: NC(=S)c1ccc(nc1)C(=O)N
• InChI: InChI=1S/C7H7N3OS/c8-6(11)5-2-1-4(3-10-5)7(9)12/h1-3H,(H2,8,11)(H2,9,12)
• InChIKey: JVRSNRXSOYFBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamothioylpyridine-2-carboxamide
• IUPAC Traditional name: 5-carbamothioylpyridine-2-carboxamide
• Synonyms: 5-carbamothioylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD18089657
• PubChem SID: 180668083
• PubChem CID: 50989584

CALCULATED PROPERTIES

• Acid pKa: 11.075594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26742786
• LogD (pH = 7.4): -0.26734436
• Log P: -0.2674261
• Molar Refractivity: 49.6768 cm^3
• Polarizability: 18.483246 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%