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

C23H25BrN4S — CID 133221746

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

5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221746) has the molecular formula C23H25BrN4S and a molecular weight of 469.45 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221746
• Molecular Formula: C23H25BrN4S
• Molecular Weight: 469.45 g/mol
• Exact Mass: 468.10
• IUPAC Name: 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C23H25BrN4S/c1-14(2)27-22(21(26-23(27)29)20-10-5-6-11-25-20)19-12-15(3)28(16(19)4)18-9-7-8-17(24)13-18/h5-14,21-22H,1-4H3,(H,26,29)
• InChIKey: IREAFWKPZPEAMD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	5.63
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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221746) is 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is IREAFWKPZPEAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4S/c1-14(2)27-22(21(26-23(27)29)20-10-5-6-11-25-20)19-12-15(3)28(16(19)4)18-9-7-8-17(24)13-18/h5-14,21-22H,1-4H3,(H,26,29).

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

5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).