5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide

• ChemBase ID: 240686
• Molecular Formular: C10H13N5O2S
• Molecular Mass: 267.30752
• Monoisotopic Mass: 267.07899568
• SMILES: c1(C(=O)NNC(=S)NC)cc(NC(=O)C)cnc1
• Canonical SMILES: CNC(=S)NNC(=O)c1cncc(c1)NC(=O)C
• InChI: InChI=1S/C10H13N5O2S/c1-6(16)13-8-3-7(4-12-5-8)9(17)14-15-10(18)11-2/h3-5H,1-2H3,(H,13,16)(H,14,17)(H2,11,15,18)
• InChIKey: OYMSBGSYMSRNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: 5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide
• Synonyms: 5-acetamido-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD22392197
• PubChem SID: 164296596
• PubChem CID: 71756607

CALCULATED PROPERTIES

• Acid pKa: 12.276173
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.96631724
• LogD (pH = 7.4): -0.9655405
• Log P: -0.9655252
• Molar Refractivity: 72.2727 cm^3
• Polarizability: 26.58462 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.432

Product Information

• Purity: 95%