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

C25H21FN4OS — CID 100502211

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

(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100502211) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100502211
• Molecular Formula: C25H21FN4OS
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.14
• IUPAC Name: (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)ccc1F
• InChI: InChI=1S/C25H21FN4OS/c1-16-15-18(9-12-20(16)26)30-24(23(28-25(30)32)21-5-2-3-13-27-21)22-6-4-14-29(22)17-7-10-19(31)11-8-17/h2-15,23-24,31H,1H3,(H,28,32)/t23-,24+/m0/s1
• InChIKey: VKWINAOEAOIMOV-BJKOFHAPSA-N
• XLogP: 5.20
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100502211) is (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)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-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

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

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

The InChIKey is VKWINAOEAOIMOV-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-16-15-18(9-12-20(16)26)30-24(23(28-25(30)32)21-5-2-3-13-27-21)22-6-4-14-29(22)17-7-10-19(31)11-8-17/h2-15,23-24,31H,1H3,(H,28,32)/t23-,24+/m0/s1.

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

(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 444.54 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100502211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).