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

C27H24N4O4S — CID 133158514

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

1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158514) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158514
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)o1
• InChI: InChI=1S/C27H24N4O4S/c1-16-12-17(2)14-19(13-16)30-26(25(29-27(30)36)21-6-4-5-11-28-21)23-10-9-22(35-23)20-8-7-18(31(32)33)15-24(20)34-3/h4-15,25-26H,1-3H3,(H,29,36)
• InChIKey: IDHJWRYWJNVIBY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133158514) is 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)o1.

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

The InChIKey is IDHJWRYWJNVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-16-12-17(2)14-19(13-16)30-26(25(29-27(30)36)21-6-4-5-11-28-21)23-10-9-22(35-23)20-8-7-18(31(32)33)15-24(20)34-3/h4-15,25-26H,1-3H3,(H,29,36).

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

1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 500.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).