ethyl 4-[(aminocarbamothioyl)amino]benzoate

• ChemBase ID: 52113
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: NNC(=S)Nc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)NN
• InChI: InChI=1S/C10H13N3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)12-10(16)13-11/h3-6H,2,11H2,1H3,(H2,12,13,16)
• InChIKey: AFWIXYFUAGZASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(aminocarbamothioyl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[(aminocarbamothioyl)amino]benzoate
• Synonyms: 4-(4-Ethoxycarbonylphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 70619-50-0
• MDL Number: MFCD00079754
• PubChem SID: 162056876
• PubChem CID: 2823865

CALCULATED PROPERTIES

• Acid pKa: 9.430187
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8247137
• LogD (pH = 7.4): 1.8271784
• Log P: 1.8310895
• Molar Refractivity: 68.8466 cm^3
• Polarizability: 25.5626 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false