1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C27H24BrN3O2S — CID 133224392

About 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224392) has the molecular formula C27H24BrN3O2S and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224392
• Molecular Formula: C27H24BrN3O2S
• Molecular Weight: 534.48 g/mol
• Exact Mass: 533.08
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)o2)cc1
• InChI: InChI=1S/C27H24BrN3O2S/c1-3-32-20-10-7-18(8-11-20)23-13-14-24(33-23)26-25(22-6-4-5-15-29-22)30-27(34)31(26)19-9-12-21(28)17(2)16-19/h4-16,25-26H,3H2,1-2H3,(H,30,34)
• InChIKey: NBNDUURILOPIRF-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224392) is 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)o2)cc1.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is NBNDUURILOPIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O2S/c1-3-32-20-10-7-18(8-11-20)23-13-14-24(33-23)26-25(22-6-4-5-15-29-22)30-27(34)31(26)19-9-12-21(28)17(2)16-19/h4-16,25-26H,3H2,1-2H3,(H,30,34).

What are the key properties of 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 534.48 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).