[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate

C23H27N3O4S — CID 4059183

IUPAC[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-14-30-19-12-8-17(9-13-19)26-21(27)15-20(22(26)28)31-23(24-5-2)25-16-6-10-18(29-3)11-7-16/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,25)
InChIKeyYRAVOOMZTIGPCV-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.34
Rot. Bonds8

About [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate

[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate (PubChem CID 4059183) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
PubChem CID4059183
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-14-30-19-12-8-17(9-13-19)26-21(27)15-20(22(26)28)31-23(24-5-2)25-16-6-10-18(29-3)11-7-16/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,25)
InChIKeyYRAVOOMZTIGPCV-UHFFFAOYSA-N
XLogP4.34
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.34
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'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate?
The IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate (CID 4059183) is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate?
The canonical SMILES for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate is CCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate?
The InChIKey is YRAVOOMZTIGPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-14-30-19-12-8-17(9-13-19)26-21(27)15-20(22(26)28)31-23(24-5-2)25-16-6-10-18(29-3)11-7-16/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,25).
What are the key properties of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate?
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 441.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 4059183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).