5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C36H36N4OS — CID 133183765

About 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183765) has the molecular formula C36H36N4OS and a molecular weight of 572.78 g/mol. Its IUPAC name is 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183765
• Molecular Formula: C36H36N4OS
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.26
• IUPAC Name: 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C
• InChI: InChI=1S/C36H36N4OS/c1-6-27-11-9-10-24(3)34(27)39-25(4)22-31(26(39)5)35-33(32-12-7-8-21-37-32)38-36(42)40(35)28-15-19-30(20-16-28)41-29-17-13-23(2)14-18-29/h7-22,33,35H,6H2,1-5H3,(H,38,42)
• InChIKey: IVFVYTXVZUUVQQ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	8.64
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-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183765) is 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C.

What is the InChIKey of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is IVFVYTXVZUUVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4OS/c1-6-27-11-9-10-24(3)34(27)39-25(4)22-31(26(39)5)35-33(32-12-7-8-21-37-32)38-36(42)40(35)28-15-19-30(20-16-28)41-29-17-13-23(2)14-18-29/h7-22,33,35H,6H2,1-5H3,(H,38,42).

What are the key properties of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 572.78 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).