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

C15H18FN3O2S — CID 2840626

IUPAC[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C15H18FN3O2S/c1-3-17-15(18-4-2)22-12-9-13(20)19(14(12)21)11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyZBZIFBFGQSIRMA-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.18
Rot. Bonds4

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

[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (PubChem CID 2840626) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
PubChem CID2840626
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C15H18FN3O2S/c1-3-17-15(18-4-2)22-12-9-13(20)19(14(12)21)11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyZBZIFBFGQSIRMA-UHFFFAOYSA-N
XLogP2.18
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (CID 2840626) is [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SC1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The InChIKey is ZBZIFBFGQSIRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-3-17-15(18-4-2)22-12-9-13(20)19(14(12)21)11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate has a molecular weight of 323.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 2840626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).