ethyl (2E)-2-[(carbamoylamino)imino]-3-[(4-chlorophenyl)sulfanyl]propanoate

• ChemBase ID: 40995
• Molecular Formular: C12H14ClN3O3S
• Molecular Mass: 315.77586
• Monoisotopic Mass: 315.04444
• SMILES: C(=N\NC(=O)N)(\C(=O)OCC)/CSc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)/C(=N\NC(=O)N)/CSc1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClN3O3S/c1-2-19-11(17)10(15-16-12(14)18)7-20-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H3,14,16,18)/b15-10-
• InChIKey: PPNOOJMKIGOUHV-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-[(carbamoylamino)imino]-3-[(4-chlorophenyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl (2E)-2-[(carbamoylamino)imino]-3-[(4-chlorophenyl)sulfanyl]propanoate
• Synonyms: Ethyl 2-[2-(aminocarbonyl)hydrazono]-3-[(4-chlorophenyl)sulfanyl]propanoate

Database IDs

• MDL Number: MFCD08056619
• PubChem SID: 162045758
• PubChem CID: 18525990

CALCULATED PROPERTIES

• Acid pKa: 11.600248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4870784
• LogD (pH = 7.4): 2.4870543
• Log P: 2.4870787
• Molar Refractivity: 78.3173 cm^3
• Polarizability: 30.222698 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 156 °C; 153-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%