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

C24H27BrN4OS — CID 133222586

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

5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222586) has the molecular formula C24H27BrN4OS and a molecular weight of 499.48 g/mol. Its IUPAC name is 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222586
• Molecular Formula: C24H27BrN4OS
• Molecular Weight: 499.48 g/mol
• Exact Mass: 498.11
• IUPAC Name: 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2Br)c1C
• InChI: InChI=1S/C24H27BrN4OS/c1-16-15-18(17(2)29(16)21-11-5-4-9-19(21)25)23-22(20-10-6-7-12-26-20)27-24(31)28(23)13-8-14-30-3/h4-7,9-12,15,22-23H,8,13-14H2,1-3H3,(H,27,31)
• InChIKey: DOBBOMLDYGXAGL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	5.26
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': 'Aliphatic_long_chain', '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-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222586) is 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2Br)c1C.

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

The InChIKey is DOBBOMLDYGXAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4OS/c1-16-15-18(17(2)29(16)21-11-5-4-9-19(21)25)23-22(20-10-6-7-12-26-20)27-24(31)28(23)13-8-14-30-3/h4-7,9-12,15,22-23H,8,13-14H2,1-3H3,(H,27,31).

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

5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).