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

C24H21N3O2S — CID 2833596

IUPAC[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESCc1cccc(N2C(=O)CC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)c1
InChIInChI=1S/C24H21N3O2S/c1-17-9-8-14-20(15-17)27-22(28)16-21(23(27)29)30-24(25-18-10-4-2-5-11-18)26-19-12-6-3-7-13-19/h2-15,21H,16H2,1H3,(H,25,26)
InChIKeyGPPXCGOIFIIHAR-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.16
Rot. Bonds4

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

[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 2833596) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
PubChem CID2833596
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESCc1cccc(N2C(=O)CC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)c1
InChIInChI=1S/C24H21N3O2S/c1-17-9-8-14-20(15-17)27-22(28)16-21(23(27)29)30-24(25-18-10-4-2-5-11-18)26-19-12-6-3-7-13-19/h2-15,21H,16H2,1H3,(H,25,26)
InChIKeyGPPXCGOIFIIHAR-UHFFFAOYSA-N
XLogP5.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (CID 2833596) is [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is Cc1cccc(N2C(=O)CC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)c1.
What is the InChIKey of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is GPPXCGOIFIIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-17-9-8-14-20(15-17)27-22(28)16-21(23(27)29)30-24(25-18-10-4-2-5-11-18)26-19-12-6-3-7-13-19/h2-15,21H,16H2,1H3,(H,25,26).
What are the key properties of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 415.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 2833596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).