[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate

C27H26FN3O3S — CID 51446071

IUPAC[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/Cc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-22(13-15-23)31-25(32)17-24(26(31)33)35-27(29-18-19-6-4-3-5-7-19)30-21-10-8-20(28)9-11-21/h3-15,24H,2,16-18H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyGKTJSEOEJFHZDA-DEOSSOPVSA-N
MW491.59 g/mol
LogP5.65
Rot. Bonds8

About [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate

[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate (PubChem CID 51446071) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
PubChem CID51446071
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)C[C@H](S/C(=N/Cc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-22(13-15-23)31-25(32)17-24(26(31)33)35-27(29-18-19-6-4-3-5-7-19)30-21-10-8-20(28)9-11-21/h3-15,24H,2,16-18H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyGKTJSEOEJFHZDA-DEOSSOPVSA-N
XLogP5.65
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.65
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-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2850684
[(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'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2222690
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2866482
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054198
[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-[4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 98054199

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate (CID 51446071) is [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate is CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/Cc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate?
The InChIKey is GKTJSEOEJFHZDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-22(13-15-23)31-25(32)17-24(26(31)33)35-27(29-18-19-6-4-3-5-7-19)30-21-10-8-20(28)9-11-21/h3-15,24H,2,16-18H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate?
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate has a molecular weight of 491.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 51446071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).