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

C27H25N5O3S — CID 100533068

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

(4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100533068) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100533068
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1
• InChI: InChI=1S/C27H25N5O3S/c33-32(34)22-13-5-4-11-20(22)23-14-15-24(35-23)26-25(21-12-6-7-16-29-21)30-27(36)31(26)18-8-17-28-19-9-2-1-3-10-19/h1-7,9-16,25-26,28H,8,17-18H2,(H,30,36)/t25-,26+/m1/s1
• InChIKey: KLQOVDLNVAPPGI-FTJBHMTQSA-N
• XLogP: 5.72
• TPSA: 96.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100533068) is (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is O=[N+]([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)o1.

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

The InChIKey is KLQOVDLNVAPPGI-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H25N5O3S/c33-32(34)22-13-5-4-11-20(22)23-14-15-24(35-23)26-25(21-12-6-7-16-29-21)30-27(36)31(26)18-8-17-28-19-9-2-1-3-10-19/h1-7,9-16,25-26,28H,8,17-18H2,(H,30,36)/t25-,26+/m1/s1.

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

(4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.60 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(3-anilinopropyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100533068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).