1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H22N4O4S — CID 133181352

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

1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181352) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181352
• Molecular Formula: C26H22N4O4S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.14
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
• InChI: InChI=1S/C26H22N4O4S/c1-33-20-11-5-17(6-12-20)16-29-25(24(28-26(29)35)21-4-2-3-15-27-21)23-14-13-22(34-23)18-7-9-19(10-8-18)30(31)32/h2-15,24-25H,16H2,1H3,(H,28,35)
• InChIKey: FNQASHCNXUWEIF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.43
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-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181352) is 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.

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

The InChIKey is FNQASHCNXUWEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-20-11-5-17(6-12-20)16-29-25(24(28-26(29)35)21-4-2-3-15-27-21)23-14-13-22(34-23)18-7-9-19(10-8-18)30(31)32/h2-15,24-25H,16H2,1H3,(H,28,35).

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

1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 486.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).