[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate

C25H21ClFN3O2S — CID 2873079

IUPAC[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate
SMILESO=C1CC(S/C(=N/CCc2ccccc2)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H21ClFN3O2S/c26-18-6-10-20(11-7-18)29-25(28-15-14-17-4-2-1-3-5-17)33-22-16-23(31)30(24(22)32)21-12-8-19(27)9-13-21/h1-13,22H,14-16H2,(H,28,29)
InChIKeyUNRGCVNDXHWMQB-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.55
Rot. Bonds6

About [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate

[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate (PubChem CID 2873079) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate
PubChem CID2873079
Molecular FormulaC25H21ClFN3O2S
Molecular Weight481.98 g/mol
Exact Mass481.10
IUPAC Name[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate
SMILESO=C1CC(S/C(=N/CCc2ccccc2)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H21ClFN3O2S/c26-18-6-10-20(11-7-18)29-25(28-15-14-17-4-2-1-3-5-17)33-22-16-23(31)30(24(22)32)21-12-8-19(27)9-13-21/h1-13,22H,14-16H2,(H,28,29)
InChIKeyUNRGCVNDXHWMQB-UHFFFAOYSA-N
XLogP5.55
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-2-{[1-(2,2-diphenylethyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}acetamide
CID 4687157
2-(2,5-Dioxo-1-m-tolyl-pyrrolidin-3-yl)-1,3-diphenyl-isothiourea
CID 2833596
2-[1-(3-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenyl-isothiourea
CID 2833597
N-(4-Chloro-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2853860
2-[1-(4-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenyl-isothiourea
CID 3101611
2-[2-(benzylimino)-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl]-N-phenylacetamide
CID 135407473
1-(3,4-dichlorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diphenylimidothiocarbamate
CID 2859515
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-chlorophenyl)propanamide
CID 3352225
N-(3-chlorophenyl)-2-{[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanyl}acetamide
CID 3716980
2-(2-butylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 135501982
2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 135488862
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2155438

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate (CID 2873079) is [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate is O=C1CC(S/C(=N/CCc2ccccc2)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is UNRGCVNDXHWMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c26-18-6-10-20(11-7-18)29-25(28-15-14-17-4-2-1-3-5-17)33-22-16-23(31)30(24(22)32)21-12-8-19(27)9-13-21/h1-13,22H,14-16H2,(H,28,29).
What are the key properties of [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate?
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 481.98 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 2873079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).