1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C27H23BrCl2N4S — CID 133224337

About 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224337) has the molecular formula C27H23BrCl2N4S and a molecular weight of 586.39 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224337
• Molecular Formula: C27H23BrCl2N4S
• Molecular Weight: 586.39 g/mol
• Exact Mass: 584.02
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)ccc1Br
• InChI: InChI=1S/C27H23BrCl2N4S/c1-15-13-18(10-11-20(15)28)34-26(25(32-27(34)35)22-8-4-5-12-31-22)19-14-16(2)33(17(19)3)23-9-6-7-21(29)24(23)30/h4-14,25-26H,1-3H3,(H,32,35)
• InChIKey: JKZNKKKVGPGULG-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.39
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224337) is 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)ccc1Br.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is JKZNKKKVGPGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N4S/c1-15-13-18(10-11-20(15)28)34-26(25(32-27(34)35)22-8-4-5-12-31-22)19-14-16(2)33(17(19)3)23-9-6-7-21(29)24(23)30/h4-14,25-26H,1-3H3,(H,32,35).

What are the key properties of 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 586.39 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).