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

C23H17Cl2N3O2S — CID 2859515

IUPAC[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2N3O2S/c24-18-12-11-17(13-19(18)25)28-21(29)14-20(22(28)30)31-23(26-15-7-3-1-4-8-15)27-16-9-5-2-6-10-16/h1-13,20H,14H2,(H,26,27)
InChIKeyUGXRQMSCKYPCPC-UHFFFAOYSA-N
MW470.38 g/mol
LogP6.16
Rot. Bonds4

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

[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 2859515) has the molecular formula C23H17Cl2N3O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
PubChem CID2859515
Molecular FormulaC23H17Cl2N3O2S
Molecular Weight470.38 g/mol
Exact Mass469.04
IUPAC Name[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2N3O2S/c24-18-12-11-17(13-19(18)25)28-21(29)14-20(22(28)30)31-23(26-15-7-3-1-4-8-15)27-16-9-5-2-6-10-16/h1-13,20H,14H2,(H,26,27)
InChIKeyUGXRQMSCKYPCPC-UHFFFAOYSA-N
XLogP6.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.16
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-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (CID 2859515) is [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is O=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is UGXRQMSCKYPCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S/c24-18-12-11-17(13-19(18)25)28-21(29)14-20(22(28)30)31-23(26-15-7-3-1-4-8-15)27-16-9-5-2-6-10-16/h1-13,20H,14H2,(H,26,27).
What are the key properties of [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 470.38 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 2859515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).