N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C₁₅H₁₈F₂N₂O₄S — CID 108950205

About N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108950205) has the molecular formula C₁₅H₁₈F₂N₂O₄S and a molecular weight of 360.38 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
• PubChem CID: 108950205
• Molecular Formula: C₁₅H₁₈F₂N₂O₄S
• Molecular Weight: 360.38 g/mol
• Exact Mass: 360.10
• IUPAC Name: N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
• SMILES: CCN(C(=O)CC(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18F2N2O4S/c1-2-19(10-6-7-24(22,23)9-10)14(21)8-13(20)18-15-11(16)4-3-5-12(15)17/h3-5,10H,2,6-9H2,1H3,(H,18,20)
• InChIKey: ZHNQEXCSXQCMNF-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.38
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?

The IUPAC name of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108950205) is N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?

The canonical SMILES for N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1.

What is the InChIKey of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?

The InChIKey is ZHNQEXCSXQCMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-2-19(10-6-7-24(22,23)9-10)14(21)8-13(20)18-15-11(16)4-3-5-12(15)17/h3-5,10H,2,6-9H2,1H3,(H,18,20).

What are the key properties of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?

N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 360.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108950205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108950205 — identifiers, structure, computed properties (public domain)

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