5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H29N5S — CID 133158630

About 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158630) has the molecular formula C28H29N5S and a molecular weight of 467.64 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158630
• Molecular Formula: C28H29N5S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.21
• IUPAC Name: 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ncccc3C)c2C)cc1
• InChI: InChI=1S/C28H29N5S/c1-5-21-11-13-22(14-12-21)33-26(25(31-28(33)34)24-10-6-7-15-29-24)23-17-19(3)32(20(23)4)27-18(2)9-8-16-30-27/h6-17,25-26H,5H2,1-4H3,(H,31,34)
• InChIKey: QMWAMTGSOSHPEF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158630) is 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ncccc3C)c2C)cc1.

What is the InChIKey of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is QMWAMTGSOSHPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5S/c1-5-21-11-13-22(14-12-21)33-26(25(31-28(33)34)24-10-6-7-15-29-24)23-17-19(3)32(20(23)4)27-18(2)9-8-16-30-27/h6-17,25-26H,5H2,1-4H3,(H,31,34).

What are the key properties of 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 467.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).