[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate

C25H23N3O2S — CID 4027199

IUPAC[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C25H23N3O2S/c29-23-18-22(24(30)28(23)17-16-19-10-4-1-5-11-19)31-25(26-20-12-6-2-7-13-20)27-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,27)
InChIKeyOKTJHGUPSBPKAP-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.89
Rot. Bonds6

About [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate

[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 4027199) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
PubChem CID4027199
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C25H23N3O2S/c29-23-18-22(24(30)28(23)17-16-19-10-4-1-5-11-19)31-25(26-20-12-6-2-7-13-20)27-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,27)
InChIKeyOKTJHGUPSBPKAP-UHFFFAOYSA-N
XLogP4.89
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.89
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 [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (CID 4027199) is [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is O=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1.
What is the InChIKey of [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is OKTJHGUPSBPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c29-23-18-22(24(30)28(23)17-16-19-10-4-1-5-11-19)31-25(26-20-12-6-2-7-13-20)27-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,27).
What are the key properties of [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 429.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 4027199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).