N-(carbamothioylamino)-4-methoxybenzamide

• ChemBase ID: 239868
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: C(=S)(NNC(=O)c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C(=O)NNC(=S)N
• InChI: InChI=1S/C9H11N3O2S/c1-14-7-4-2-6(3-5-7)8(13)11-12-9(10)15/h2-5H,1H3,(H,11,13)(H3,10,12,15)
• InChIKey: FMRFJSXJWQANHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)-4-methoxybenzamide
• IUPAC Traditional name: N-(carbamothioylamino)-4-methoxybenzamide
• Synonyms: N-(carbamothioylamino)-4-methoxybenzamide

Database IDs

• MDL Number: MFCD00758505
• PubChem SID: 164295778
• PubChem CID: 781749

CALCULATED PROPERTIES

• Acid pKa: 13.513949
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.63308954
• LogD (pH = 7.4): 0.6330896
• Log P: 0.63308954
• Molar Refractivity: 61.1331 cm^3
• Polarizability: 23.239204 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.251

Product Information

• Purity: 95%