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

C26H25N3O3S — CID 2850684

IUPAC[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-2-17-32-22-15-13-21(14-16-22)29-24(30)18-23(25(29)31)33-26(27-19-9-5-3-6-10-19)28-20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H,27,28)
InChIKeyOOOKNTPSPHYZPQ-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.64
Rot. Bonds7

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

[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 2850684) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
PubChem CID2850684
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-2-17-32-22-15-13-21(14-16-22)29-24(30)18-23(25(29)31)33-26(27-19-9-5-3-6-10-19)28-20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H,27,28)
InChIKeyOOOKNTPSPHYZPQ-UHFFFAOYSA-N
XLogP5.64
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.64
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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Related Compounds

[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 51446071
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2833598
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7034600

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (CID 2850684) is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is CCCOc1ccc(N2C(=O)CC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is OOOKNTPSPHYZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-2-17-32-22-15-13-21(14-16-22)29-24(30)18-23(25(29)31)33-26(27-19-9-5-3-6-10-19)28-20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H,27,28).
What are the key properties of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 459.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 2850684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).