[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate

C23H18BrN3O2S — CID 2833598

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C23H18BrN3O2S/c24-16-11-13-19(14-12-16)27-21(28)15-20(22(27)29)30-23(25-17-7-3-1-4-8-17)26-18-9-5-2-6-10-18/h1-14,20H,15H2,(H,25,26)
InChIKeyFPJMYSCHJWPSEO-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.61
Rot. Bonds4

About [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 2833598) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
PubChem CID2833598
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C23H18BrN3O2S/c24-16-11-13-19(14-12-16)27-21(28)15-20(22(27)29)30-23(25-17-7-3-1-4-8-17)26-18-9-5-2-6-10-18/h1-14,20H,15H2,(H,25,26)
InChIKeyFPJMYSCHJWPSEO-UHFFFAOYSA-N
XLogP5.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.61
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

[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2850684
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 4027199
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate
CID 138497206
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
CID 3126854
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (CID 2833598) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is O=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is FPJMYSCHJWPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c24-16-11-13-19(14-12-16)27-21(28)15-20(22(27)29)30-23(25-17-7-3-1-4-8-17)26-18-9-5-2-6-10-18/h1-14,20H,15H2,(H,25,26).
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 480.39 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 2833598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).