N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C24H27BrClN3O2S — CID 4246344

About N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4246344) has the molecular formula C24H27BrClN3O2S and a molecular weight of 536.92 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 4246344
• Molecular Formula: C24H27BrClN3O2S
• Molecular Weight: 536.92 g/mol
• Exact Mass: 535.07
• IUPAC Name: N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCCCCCCN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C24H27BrClN3O2S/c1-2-3-4-5-6-15-28-21(16-22(30)27-19-11-7-17(25)8-12-19)23(31)29(24(28)32)20-13-9-18(26)10-14-20/h7-14,21H,2-6,15-16H2,1H3,(H,27,30)
• InChIKey: BBBYHBDLCVLWIY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.92
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4246344) is N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCCCCCCN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is BBBYHBDLCVLWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O2S/c1-2-3-4-5-6-15-28-21(16-22(30)27-19-11-7-17(25)8-12-19)23(31)29(24(28)32)20-13-9-18(26)10-14-20/h7-14,21H,2-6,15-16H2,1H3,(H,27,30).

What are the key properties of N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 536.92 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4246344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).