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

C27H25BrN4OS — CID 133156003

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156003) has the molecular formula C27H25BrN4OS and a molecular weight of 533.50 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156003
• Molecular Formula: C27H25BrN4OS
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.09
• IUPAC Name: 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1
• InChI: InChI=1S/C27H25BrN4OS/c1-17-16-23(18(2)31(17)20-9-7-19(28)8-10-20)26-25(24-6-4-5-15-29-24)30-27(34)32(26)21-11-13-22(33-3)14-12-21/h4-16,25-26H,1-3H3,(H,30,34)
• InChIKey: MNRZIJBWHNGOCF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156003) is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1.

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

The InChIKey is MNRZIJBWHNGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4OS/c1-17-16-23(18(2)31(17)20-9-7-19(28)8-10-20)26-25(24-6-4-5-15-29-24)30-27(34)32(26)21-11-13-22(33-3)14-12-21/h4-16,25-26H,1-3H3,(H,30,34).

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.50 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).