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

C26H23FN4OS — CID 100502165

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

(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100502165) has the molecular formula C26H23FN4OS and a molecular weight of 458.56 g/mol. Its IUPAC name is (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100502165
• Molecular Formula: C26H23FN4OS
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.16
• IUPAC Name: (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1
• InChI: InChI=1S/C26H23FN4OS/c1-17-16-19(10-13-21(17)27)31-25(24(29-26(31)33)22-6-3-4-14-28-22)23-7-5-15-30(23)18-8-11-20(32-2)12-9-18/h3-16,24-25H,1-2H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: IVTSNDNOARSEED-RPBOFIJWSA-N
• XLogP: 5.51
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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 (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100502165) is (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1.

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

The InChIKey is IVTSNDNOARSEED-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H23FN4OS/c1-17-16-19(10-13-21(17)27)31-25(24(29-26(31)33)22-6-3-4-14-28-22)23-7-5-15-30(23)18-8-11-20(32-2)12-9-18/h3-16,24-25H,1-2H3,(H,29,33)/t24-,25+/m1/s1.

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

(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 458.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100502165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).