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

C17H23N3O3S — CID 4021801

IUPAC[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C17H23N3O3S/c1-4-18-17(19-5-2)24-14-11-15(21)20(16(14)22)12-7-9-13(10-8-12)23-6-3/h7-10,14H,4-6,11H2,1-3H3,(H,18,19)
InChIKeyNWXQZURBJNMWLE-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.44
Rot. Bonds6

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

[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (PubChem CID 4021801) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
PubChem CID4021801
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C17H23N3O3S/c1-4-18-17(19-5-2)24-14-11-15(21)20(16(14)22)12-7-9-13(10-8-12)23-6-3/h7-10,14H,4-6,11H2,1-3H3,(H,18,19)
InChIKeyNWXQZURBJNMWLE-UHFFFAOYSA-N
XLogP2.44
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.44
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-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (CID 4021801) is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The canonical SMILES for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SC1CC(=O)N(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The InChIKey is NWXQZURBJNMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-18-17(19-5-2)24-14-11-15(21)20(16(14)22)12-7-9-13(10-8-12)23-6-3/h7-10,14H,4-6,11H2,1-3H3,(H,18,19).
What are the key properties of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate has a molecular weight of 349.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 4021801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).