[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate

C27H26ClN3O3S — CID 3516238

About [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate

[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate (PubChem CID 3516238) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

• Compound Name: [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
• PubChem CID: 3516238
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
• SMILES: COc1ccc(C/N=C(\Nc2ccc(Cl)cc2)SC2CC(=O)N(c3ccc(C)cc3C)C2=O)cc1
• InChI: InChI=1S/C27H26ClN3O3S/c1-17-4-13-23(18(2)14-17)31-25(32)15-24(26(31)33)35-27(30-21-9-7-20(28)8-10-21)29-16-19-5-11-22(34-3)12-6-19/h4-14,24H,15-16H2,1-3H3,(H,29,30)
• InChIKey: SSRGIUKVBAKBKW-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?

The IUPAC name of [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate (CID 3516238) is [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate.

What is the SMILES notation for [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?

The canonical SMILES for [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate is COc1ccc(C/N=C(\Nc2ccc(Cl)cc2)SC2CC(=O)N(c3ccc(C)cc3C)C2=O)cc1.

What is the InChIKey of [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?

The InChIKey is SSRGIUKVBAKBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-17-4-13-23(18(2)14-17)31-25(32)15-24(26(31)33)35-27(30-21-9-7-20(28)8-10-21)29-16-19-5-11-22(34-3)12-6-19/h4-14,24H,15-16H2,1-3H3,(H,29,30).

What are the key properties of [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?

[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate has a molecular weight of 508.04 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 3516238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).