N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C21H22BrN3O4S — CID 3550562

About N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3550562) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 3550562
• Molecular Formula: C21H22BrN3O4S
• Molecular Weight: 492.40 g/mol
• Exact Mass: 491.05
• IUPAC Name: N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(Br)cc2)cc1OC
• InChI: InChI=1S/C21H22BrN3O4S/c1-24-20(27)16(11-19(26)23-15-7-5-14(22)6-8-15)25(21(24)30)12-13-4-9-17(28-2)18(10-13)29-3/h4-10,16H,11-12H2,1-3H3,(H,23,26)
• InChIKey: KUQRYMPYSRCORS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.40
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3550562) is N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(Br)cc2)cc1OC.

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

The InChIKey is KUQRYMPYSRCORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-24-20(27)16(11-19(26)23-15-7-5-14(22)6-8-15)25(21(24)30)12-13-4-9-17(28-2)18(10-13)29-3/h4-10,16H,11-12H2,1-3H3,(H,23,26).

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

N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 492.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3550562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).