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

C25H19FN4O3S — CID 100504092

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

(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100504092) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100504092
• Molecular Formula: C25H19FN4O3S
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.12
• IUPAC Name: (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1F
• InChI: InChI=1S/C25H19FN4O3S/c1-15-13-17(8-9-19(15)26)29-24(23(28-25(29)34)20-7-2-3-12-27-20)22-11-10-21(33-22)16-5-4-6-18(14-16)30(31)32/h2-14,23-24H,1H3,(H,28,34)/t23-,24+/m1/s1
• InChIKey: IUJUNNAEZSIYKP-RPWUZVMVSA-N
• XLogP: 5.87
• TPSA: 84.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	5.87
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 (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100504092) is (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1F.

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

The InChIKey is IUJUNNAEZSIYKP-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c1-15-13-17(8-9-19(15)26)29-24(23(28-25(29)34)20-7-2-3-12-27-20)22-11-10-21(33-22)16-5-4-6-18(14-16)30(31)32/h2-14,23-24H,1H3,(H,28,34)/t23-,24+/m1/s1.

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

(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 474.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100504092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).