Febantel

C₂₀H₂₂N₄O₆S — CID 135449328

About Febantel

Febantel (PubChem CID 135449328) has the molecular formula C₂₀H₂₂N₄O₆S and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: Febantel
• PubChem CID: 135449328
• Molecular Formula: C₂₀H₂₂N₄O₆S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.13
• IUPAC Name: methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
• SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
• InChI: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
• InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Febantel?

The IUPAC name of Febantel (CID 135449328) is methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate.

What is the SMILES notation for Febantel?

The canonical SMILES for Febantel is COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC.

What is the InChIKey of Febantel?

The InChIKey is HMCCXLBXIJMERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27).

What are the key properties of Febantel?

Febantel has a molecular weight of 446.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Febantel is sourced from PubChem (CID 135449328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135449328 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5539 — approved-drug record (CC BY-SA 4.0)

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