methyl N-{N-[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]carbamimidoyl}carbamate

• ChemBase ID: 166349
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: c1ccc(cc1)Sc1cc(c(cc1)NC(=N)NC(=O)OC)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1NC(=N)NC(=O)OC)Sc1ccccc1
• InChI: InChI=1S/C18H20N4O4S/c1-25-11-16(23)20-15-10-13(27-12-6-4-3-5-7-12)8-9-14(15)21-17(19)22-18(24)26-2/h3-10H,11H2,1-2H3,(H,20,23)(H3,19,21,22,24)
• InChIKey: BKUWUQNLCHLEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{N-[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]carbamimidoyl}carbamate
• IUPAC Traditional name: methyl N-{N-[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]carbamimidoyl}carbamate
• Synonyms: [Imino[[2-[(methoxyacetyl)amino]-4-(phenylthio)phenyl]amino]methyl]carbamic Acid Methyl Ester; Des(methoxycarbonyl) Febantel

Database IDs

• CAS Number: 92088-58-9
• PubChem SID: 162260482
• PubChem CID: 13166575

CALCULATED PROPERTIES

• Acid pKa: 10.137574
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.7497847
• LogD (pH = 7.4): 2.7495997
• Log P: 2.75031
• Molar Refractivity: 117.2597 cm^3
• Polarizability: 39.691124 Å^3
• Polar Surface Area: 112.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290350

Febantel (F227000) impurity. Anthelmintic.

REFERENCES

• Wollweber, H., et al.: Arzneim.-Forsch., 34, 531 (1984)