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

C25H20FN5O2S — CID 100502399

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

(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100502399) has the molecular formula C25H20FN5O2S and a molecular weight of 473.53 g/mol. Its IUPAC name is (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100502399
• Molecular Formula: C25H20FN5O2S
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.13
• IUPAC Name: (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1F
• InChI: InChI=1S/C25H20FN5O2S/c1-16-15-19(11-12-20(16)26)30-24(23(28-25(30)34)21-5-2-3-13-27-21)22-6-4-14-29(22)17-7-9-18(10-8-17)31(32)33/h2-15,23-24H,1H3,(H,28,34)/t23-,24+/m0/s1
• InChIKey: HECPNSCMXQBRMT-BJKOFHAPSA-N
• XLogP: 5.41
• TPSA: 76.23 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	473.53
LogP ≤ 5	5.41
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 (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100502399) is (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1F.

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

The InChIKey is HECPNSCMXQBRMT-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H20FN5O2S/c1-16-15-19(11-12-20(16)26)30-24(23(28-25(30)34)21-5-2-3-13-27-21)22-6-4-14-29(22)17-7-9-18(10-8-17)31(32)33/h2-15,23-24H,1H3,(H,28,34)/t23-,24+/m0/s1.

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

(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 473.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100502399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).