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

C25H20N4O3S — CID 133158090

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

1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158090) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158090
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
• InChI: InChI=1S/C25H20N4O3S/c1-16-7-6-8-17(15-16)28-24(23(27-25(28)33)19-10-4-5-14-26-19)22-13-12-21(32-22)18-9-2-3-11-20(18)29(30)31/h2-15,23-24H,1H3,(H,27,33)
• InChIKey: CWLMVSGLKKBFSB-UHFFFAOYSA-N
• XLogP: 5.74
• 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	456.53
LogP ≤ 5	5.74
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-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133158090) is 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.

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

The InChIKey is CWLMVSGLKKBFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-7-6-8-17(15-16)28-24(23(27-25(28)33)19-10-4-5-14-26-19)22-13-12-21(32-22)18-9-2-3-11-20(18)29(30)31/h2-15,23-24H,1H3,(H,27,33).

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

1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 456.53 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).