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

C21H22FN3O3S — CID 3126858

IUPAC[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H22FN3O3S/c1-3-12-28-17-10-8-16(9-11-17)25-19(26)13-18(20(25)27)29-21(23-2)24-15-6-4-14(22)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,23,24)
InChIKeySVOSHJSTUCNJRQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.08
Rot. Bonds6

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

[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate (PubChem CID 3126858) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
PubChem CID3126858
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
SMILESCCCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H22FN3O3S/c1-3-12-28-17-10-8-16(9-11-17)25-19(26)13-18(20(25)27)29-21(23-2)24-15-6-4-14(22)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,23,24)
InChIKeySVOSHJSTUCNJRQ-UHFFFAOYSA-N
XLogP4.08
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.08
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-hydroxypyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 1299166

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate (CID 3126858) is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate is CCCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is SVOSHJSTUCNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-12-28-17-10-8-16(9-11-17)25-19(26)13-18(20(25)27)29-21(23-2)24-15-6-4-14(22)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,23,24).
What are the key properties of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 415.49 g/mol, XLogP of 4.08, 6 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-(4-fluorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 3126858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).