ethyl 3-(carbamothioylamino)benzoate

• ChemBase ID: 52114
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: N(C(=S)N)c1cc(ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=S)N
• InChI: InChI=1S/C10H12N2O2S/c1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15/h3-6H,2H2,1H3,(H3,11,12,15)
• InChIKey: MPPYHEHCRXKCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(carbamothioylamino)benzoate
• IUPAC Traditional name: ethyl 3-(carbamothioylamino)benzoate
• Synonyms: 1-(3-Ethoxycarbonylphenyl)-2-thiourea

Database IDs

• CAS Number: 20967-87-7
• MDL Number: MFCD00060449
• PubChem SID: 162056877
• PubChem CID: 2758743

CALCULATED PROPERTIES

• Acid pKa: 9.384484
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.127511
• LogD (pH = 7.4): 2.1233115
• Log P: 2.1275651
• Molar Refractivity: 64.3625 cm^3
• Polarizability: 24.130945 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false