[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate

C20H20FN3O3S — CID 3239631

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
SMILESCC/N=C(\Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H20FN3O3S/c1-3-22-20(23-14-6-4-5-13(21)11-14)28-17-12-18(25)24(19(17)26)15-7-9-16(27-2)10-8-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyWHKHIRTWRXMCAU-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.69
Rot. Bonds5

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate (PubChem CID 3239631) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
PubChem CID3239631
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
SMILESCC/N=C(\Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H20FN3O3S/c1-3-22-20(23-14-6-4-5-13(21)11-14)28-17-12-18(25)24(19(17)26)15-7-9-16(27-2)10-8-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyWHKHIRTWRXMCAU-UHFFFAOYSA-N
XLogP3.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate (CID 3239631) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate is CC/N=C(\Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The InChIKey is WHKHIRTWRXMCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-22-20(23-14-6-4-5-13(21)11-14)28-17-12-18(25)24(19(17)26)15-7-9-16(27-2)10-8-15/h4-11,17H,3,12H2,1-2H3,(H,22,23).
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate has a molecular weight of 401.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 3239631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).