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

C22H24FN3O3S — CID 3588811

IUPAC[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C22H24FN3O3S/c1-3-12-29-18-10-8-17(9-11-18)26-20(27)14-19(21(26)28)30-22(24-4-2)25-16-7-5-6-15(23)13-16/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,24,25)
InChIKeyAZTMNOMWVJTXIT-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.47
Rot. Bonds7

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

[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate (PubChem CID 3588811) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
PubChem CID3588811
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C22H24FN3O3S/c1-3-12-29-18-10-8-17(9-11-18)26-20(27)14-19(21(26)28)30-22(24-4-2)25-16-7-5-6-15(23)13-16/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,24,25)
InChIKeyAZTMNOMWVJTXIT-UHFFFAOYSA-N
XLogP4.47
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.47
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

N-(4-Ethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2345498
(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3240095
1-(4-Ethoxyphenyl)-3-[(5-ethyl-4,6-dihydroxy-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 2950349
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 3154428
CID 2872840
CID 2872840
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate
CID 3126836
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-methylcarbamimidothioate
CID 3126862
3-(4-Methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone
CID 1241395
2-(4-Phenoxyphenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989041
2-[(4-hydroxy-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
CID 1299166
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
N-(2-fluorophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 644392

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate (CID 3588811) is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate.
What is the SMILES notation for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The canonical SMILES for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate is CCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The InChIKey is AZTMNOMWVJTXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-3-12-29-18-10-8-17(9-11-18)26-20(27)14-19(21(26)28)30-22(24-4-2)25-16-7-5-6-15(23)13-16/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,24,25).
What are the key properties of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate has a molecular weight of 429.52 g/mol, XLogP of 4.47, 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'-ethyl-N-(3-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 3588811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).