1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C24H17FN4O3S — CID 133182323

About 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182323) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182323
• Molecular Formula: C24H17FN4O3S
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.10
• IUPAC Name: 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: O=[N+]([O-])c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1
• InChI: InChI=1S/C24H17FN4O3S/c25-16-7-9-17(10-8-16)28-23(22(27-24(28)33)19-6-1-2-13-26-19)21-12-11-20(32-21)15-4-3-5-18(14-15)29(30)31/h1-14,22-23H,(H,27,33)
• InChIKey: LUEFCOOXTQFHSQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 84.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182323) is 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is O=[N+]([O-])c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1.

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

The InChIKey is LUEFCOOXTQFHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c25-16-7-9-17(10-8-16)28-23(22(27-24(28)33)19-6-1-2-13-26-19)21-12-11-20(32-21)15-4-3-5-18(14-15)29(30)31/h1-14,22-23H,(H,27,33).

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

1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 460.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).