N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C22H20Cl3N3O2S — CID 4140238

About N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4140238) has the molecular formula C22H20Cl3N3O2S and a molecular weight of 496.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 4140238
• Molecular Formula: C22H20Cl3N3O2S
• Molecular Weight: 496.85 g/mol
• Exact Mass: 495.03
• IUPAC Name: N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: O=C(CC1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1
• InChI: InChI=1S/C22H20Cl3N3O2S/c23-14-2-1-3-16(10-14)26-20(29)12-19-21(30)28(17-6-7-17)22(31)27(19)9-8-13-4-5-15(24)11-18(13)25/h1-5,10-11,17,19H,6-9,12H2,(H,26,29)
• InChIKey: LWMPURZOGPYUSJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.85
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4140238) is N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is O=C(CC1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is LWMPURZOGPYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2S/c23-14-2-1-3-16(10-14)26-20(29)12-19-21(30)28(17-6-7-17)22(31)27(19)9-8-13-4-5-15(24)11-18(13)25/h1-5,10-11,17,19H,6-9,12H2,(H,26,29).

What are the key properties of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 496.85 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4140238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).