[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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Related Compounds

2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(2-methylphenyl)acetamide
CID 3109980
4-(3-Methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 3277826
3-(5-Ethyl-4,6-dihydroxy-pyrimidin-2-ylsulfanyl)-1-phenyl-pyrrolidine-2,5-dione
CID 3529049
2-[2-(cyclohexylamino)-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 135401378
2-[(2E)-2-(cyclohexylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135403876
2-(2,5-Dioxo-1-m-tolyl-pyrrolidin-3-yl)-1,3-diphenyl-isothiourea
CID 2833596
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 2888220
2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2939431
5-(4-Methylbenzyl)-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 2940461
(2Z)-5-benzyl-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 3098751
2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 3109982
3-Ethyl-2-ethylimino-4-oxo-[1,3]thiazinane-6-carboxylic acid m-tolylamide
CID 3139558

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).