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

C26H23BrN4OS — CID 133182725

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

1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182725) has the molecular formula C26H23BrN4OS and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182725
• Molecular Formula: C26H23BrN4OS
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.08
• IUPAC Name: 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-c1ccc(O)cc1
• InChI: InChI=1S/C26H23BrN4OS/c1-16-15-22(17(2)30(16)19-10-12-21(32)13-11-19)25-24(23-5-3-4-14-28-23)29-26(33)31(25)20-8-6-18(27)7-9-20/h3-15,24-25,32H,1-2H3,(H,29,33)
• InChIKey: KXZGRHRKJQYZCQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	6.13
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182725) is 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-c1ccc(O)cc1.

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

The InChIKey is KXZGRHRKJQYZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4OS/c1-16-15-22(17(2)30(16)19-10-12-21(32)13-11-19)25-24(23-5-3-4-14-28-23)29-26(33)31(25)20-8-6-18(27)7-9-20/h3-15,24-25,32H,1-2H3,(H,29,33).

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

1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 519.47 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).