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

C27H25FN4OS — CID 100502256

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

(4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100502256) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100502256
• Molecular Formula: C27H25FN4OS
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.17
• IUPAC Name: (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1
• InChI: InChI=1S/C27H25FN4OS/c1-3-33-21-12-9-19(10-13-21)31-16-6-8-24(31)26-25(23-7-4-5-15-29-23)30-27(34)32(26)20-11-14-22(28)18(2)17-20/h4-17,25-26H,3H2,1-2H3,(H,30,34)/t25-,26-/m0/s1
• InChIKey: OJFYEROVAIMQQS-UIOOFZCWSA-N
• XLogP: 5.90
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.90
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 (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100502256) is (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1.

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

The InChIKey is OJFYEROVAIMQQS-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-3-33-21-12-9-19(10-13-21)31-16-6-8-24(31)26-25(23-7-4-5-15-29-23)30-27(34)32(26)20-11-14-22(28)18(2)17-20/h4-17,25-26H,3H2,1-2H3,(H,30,34)/t25-,26-/m0/s1.

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

(4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 472.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100502256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).