5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

C24H27BrN4S — CID 133222081

About 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222081) has the molecular formula C24H27BrN4S and a molecular weight of 483.48 g/mol. Its IUPAC name is 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222081
• Molecular Formula: C24H27BrN4S
• Molecular Weight: 483.48 g/mol
• Exact Mass: 482.11
• IUPAC Name: 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CC(C)C)c(C)n1-c1ccccc1Br
• InChI: InChI=1S/C24H27BrN4S/c1-15(2)14-28-23(22(27-24(28)30)20-10-7-8-12-26-20)18-13-16(3)29(17(18)4)21-11-6-5-9-19(21)25/h5-13,15,22-23H,14H2,1-4H3,(H,27,30)
• InChIKey: YBUHEEBAYPFFSS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	5.88
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 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222081) is 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CC(C)C)c(C)n1-c1ccccc1Br.

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

The InChIKey is YBUHEEBAYPFFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4S/c1-15(2)14-28-23(22(27-24(28)30)20-10-7-8-12-26-20)18-13-16(3)29(17(18)4)21-11-6-5-9-19(21)25/h5-13,15,22-23H,14H2,1-4H3,(H,27,30).

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

5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 483.48 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).