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

C18H17N3O2S — CID 2833590

IUPAC[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
SMILESCc1cccc(N2C(=O)CC(S/C(N)=N/c3ccccc3)C2=O)c1
InChIInChI=1S/C18H17N3O2S/c1-12-6-5-9-14(10-12)21-16(22)11-15(17(21)23)24-18(19)20-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,19,20)
InChIKeyZEJNZKHCAPAIKW-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.01
Rot. Bonds3

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

[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate (PubChem CID 2833590) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
PubChem CID2833590
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
SMILESCc1cccc(N2C(=O)CC(S/C(N)=N/c3ccccc3)C2=O)c1
InChIInChI=1S/C18H17N3O2S/c1-12-6-5-9-14(10-12)21-16(22)11-15(17(21)23)24-18(19)20-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,19,20)
InChIKeyZEJNZKHCAPAIKW-UHFFFAOYSA-N
XLogP3.01
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.01
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'-phenylcarbamimidothioate?
The IUPAC name of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate (CID 2833590) is [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate.
What is the SMILES notation for [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
The canonical SMILES for [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate is Cc1cccc(N2C(=O)CC(S/C(N)=N/c3ccccc3)C2=O)c1.
What is the InChIKey of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
The InChIKey is ZEJNZKHCAPAIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-6-5-9-14(10-12)21-16(22)11-15(17(21)23)24-18(19)20-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,19,20).
What are the key properties of [1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate?
[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate has a molecular weight of 339.42 g/mol, XLogP of 3.01, 3 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'-phenylcarbamimidothioate is sourced from PubChem (CID 2833590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).