4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C20H18BrClN4O3S — CID 5235238

About 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 5235238) has the molecular formula C20H18BrClN4O3S and a molecular weight of 509.81 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 5235238
• Molecular Formula: C20H18BrClN4O3S
• Molecular Weight: 509.81 g/mol
• Exact Mass: 508.00
• IUPAC Name: 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CCNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C20H18BrClN4O3S/c1-2-23-17(27)11-16-19(29)25(15-9-7-14(22)8-10-15)20(30)26(16)24-18(28)12-3-5-13(21)6-4-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)
• InChIKey: KSVCLUCJVNIRIX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.81
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 5235238) is 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CCNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The InChIKey is KSVCLUCJVNIRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O3S/c1-2-23-17(27)11-16-19(29)25(15-9-7-14(22)8-10-15)20(30)26(16)24-18(28)12-3-5-13(21)6-4-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28).

What are the key properties of 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 509.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 5235238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).