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

C27H25BrN4S — CID 133158029

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158029) has the molecular formula C27H25BrN4S and a molecular weight of 517.50 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158029
• Molecular Formula: C27H25BrN4S
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.10
• IUPAC Name: 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Br)cc3)c2C)c1
• InChI: InChI=1S/C27H25BrN4S/c1-17-7-6-8-22(15-17)32-26(25(30-27(32)33)24-9-4-5-14-29-24)23-16-18(2)31(19(23)3)21-12-10-20(28)11-13-21/h4-16,25-26H,1-3H3,(H,30,33)
• InChIKey: WQBAHWQHGVRJSS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	6.74
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-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158029) is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Br)cc3)c2C)c1.

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

The InChIKey is WQBAHWQHGVRJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4S/c1-17-7-6-8-22(15-17)32-26(25(30-27(32)33)24-9-4-5-14-29-24)23-16-18(2)31(19(23)3)21-12-10-20(28)11-13-21/h4-16,25-26H,1-3H3,(H,30,33).

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 517.50 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).