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

C30H33N5S — CID 133158611

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158611) has the molecular formula C30H33N5S and a molecular weight of 495.70 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158611
• Molecular Formula: C30H33N5S
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.25
• IUPAC Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1
• InChI: InChI=1S/C30H33N5S/c1-6-22-10-12-25(13-11-22)35-29(28(32-30(35)36)27-9-7-8-18-31-27)26-19-20(2)34(21(26)3)24-16-14-23(15-17-24)33(4)5/h7-19,28-29H,6H2,1-5H3,(H,32,36)
• InChIKey: BYBXJNNNESEKIE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158611) is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1.

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

The InChIKey is BYBXJNNNESEKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5S/c1-6-22-10-12-25(13-11-22)35-29(28(32-30(35)36)27-9-7-8-18-31-27)26-19-20(2)34(21(26)3)24-16-14-23(15-17-24)33(4)5/h7-19,28-29H,6H2,1-5H3,(H,32,36).

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 495.70 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).