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

C29H30BrN5S — CID 133242086

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

1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133242086) has the molecular formula C29H30BrN5S and a molecular weight of 560.57 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133242086
• Molecular Formula: C29H30BrN5S
• Molecular Weight: 560.57 g/mol
• Exact Mass: 559.14
• IUPAC Name: 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C29H30BrN5S/c1-20-18-25(21(2)35(20)24-13-8-10-22(30)19-24)28-27(26-14-6-7-15-32-26)33-29(36)34(28)17-9-16-31-23-11-4-3-5-12-23/h3-8,10-15,18-19,27-28,31H,9,16-17H2,1-2H3,(H,33,36)
• InChIKey: LJPQPGNSTLINHX-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
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 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133242086) is 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is LJPQPGNSTLINHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5S/c1-20-18-25(21(2)35(20)24-13-8-10-22(30)19-24)28-27(26-14-6-7-15-32-26)33-29(36)34(28)17-9-16-31-23-11-4-3-5-12-23/h3-8,10-15,18-19,27-28,31H,9,16-17H2,1-2H3,(H,33,36).

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

1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 560.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133242086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).