N-[3-(carbamothioylamino)phenyl]acetamide

• ChemBase ID: 255318
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: C(=S)(Nc1cc(NC(=O)C)ccc1)N
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=S)N
• InChI: InChI=1S/C9H11N3OS/c1-6(13)11-7-3-2-4-8(5-7)12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)
• InChIKey: BNJLVVVDIFJJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(carbamothioylamino)phenyl]acetamide
• IUPAC Traditional name: N-[3-(carbamothioylamino)phenyl]acetamide
• Synonyms: N-{3-[(aminocarbonothioyl)amino]phenyl}acetamide

Database IDs

• MDL Number: MFCD09971530
• PubChem SID: 164311228
• PubChem CID: 6451295

CALCULATED PROPERTIES

• Acid pKa: 9.467994
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.0049461
• LogD (pH = 7.4): 1.001478
• Log P: 1.0049906
• Molar Refractivity: 62.4516 cm^3
• Polarizability: 22.749214 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%