5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H30N4S — CID 133157855

About 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157855) has the molecular formula C29H30N4S and a molecular weight of 466.65 g/mol. Its IUPAC name is 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157855
• Molecular Formula: C29H30N4S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.22
• IUPAC Name: 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(C)cc3)c2C)cc1
• InChI: InChI=1S/C29H30N4S/c1-5-22-11-15-23(16-12-22)32-20(3)18-25(21(32)4)28-27(26-8-6-7-17-30-26)31-29(34)33(28)24-13-9-19(2)10-14-24/h6-18,27-28H,5H2,1-4H3,(H,31,34)
• InChIKey: MHVYUBGZIMTTHI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157855) is 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(C)cc3)c2C)cc1.

What is the InChIKey of 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is MHVYUBGZIMTTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4S/c1-5-22-11-15-23(16-12-22)32-20(3)18-25(21(32)4)28-27(26-8-6-7-17-30-26)31-29(34)33(28)24-13-9-19(2)10-14-24/h6-18,27-28H,5H2,1-4H3,(H,31,34).

What are the key properties of 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 466.65 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).