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

C20H20FN3O3S — CID 2869101

IUPAC[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
SMILESCCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H20FN3O3S/c1-3-27-16-10-8-15(9-11-16)24-18(25)12-17(19(24)26)28-20(22-2)23-14-6-4-13(21)5-7-14/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyKWIWSIMXBQNVLT-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.69
Rot. Bonds5

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

[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate (PubChem CID 2869101) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
PubChem CID2869101
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
SMILESCCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H20FN3O3S/c1-3-27-16-10-8-15(9-11-16)24-18(25)12-17(19(24)26)28-20(22-2)23-14-6-4-13(21)5-7-14/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyKWIWSIMXBQNVLT-UHFFFAOYSA-N
XLogP3.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.69
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

(2Z)-2-[(4-ethoxyphenyl)imino]-1,3-thiazolidin-4-one
CID 135429736
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)-3-pyrrolidinecarboxamide
CID 3154428
CID 2872840
CID 2872840
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methoxyphenyl)acetamide
CID 2892994
[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

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate (CID 2869101) is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate is CCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is KWIWSIMXBQNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-27-16-10-8-15(9-11-16)24-18(25)12-17(19(24)26)28-20(22-2)23-14-6-4-13(21)5-7-14/h4-11,17H,3,12H2,1-2H3,(H,22,23).
What are the key properties of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 401.46 g/mol, XLogP of 3.69, 5 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-(4-fluorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 2869101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).