[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate

C20H18FN3O4S — CID 2869016

IUPAC[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(/Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-2-22-20(23-12-7-8-15-16(9-12)28-11-27-15)29-17-10-18(25)24(19(17)26)14-6-4-3-5-13(14)21/h3-9,17H,2,10-11H2,1H3,(H,22,23)
InChIKeyCUKKVGBNYCHXHR-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.41
Rot. Bonds4

About [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate

[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate (PubChem CID 2869016) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
PubChem CID2869016
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(/Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-2-22-20(23-12-7-8-15-16(9-12)28-11-27-15)29-17-10-18(25)24(19(17)26)14-6-4-3-5-13(14)21/h3-9,17H,2,10-11H2,1H3,(H,22,23)
InChIKeyCUKKVGBNYCHXHR-UHFFFAOYSA-N
XLogP3.41
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
The IUPAC name of [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate (CID 2869016) is [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate.
What is the SMILES notation for [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
The canonical SMILES for [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate is CC/N=C(/Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
The InChIKey is CUKKVGBNYCHXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-2-22-20(23-12-7-8-15-16(9-12)28-11-27-15)29-17-10-18(25)24(19(17)26)14-6-4-3-5-13(14)21/h3-9,17H,2,10-11H2,1H3,(H,22,23).
What are the key properties of [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate has a molecular weight of 415.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate is sourced from PubChem (CID 2869016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).