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

C35H34N4OS — CID 133183752

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

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183752) has the molecular formula C35H34N4OS and a molecular weight of 558.75 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183752
• Molecular Formula: C35H34N4OS
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.25
• IUPAC Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cc(C)n(-c4c(C)cccc4C)c3C)cc2)cc1
• InChI: InChI=1S/C35H34N4OS/c1-22-12-16-28(17-13-22)40-29-18-14-27(15-19-29)39-34(32(37-35(39)41)31-11-6-7-20-36-31)30-21-25(4)38(26(30)5)33-23(2)9-8-10-24(33)3/h6-21,32,34H,1-5H3,(H,37,41)
• InChIKey: WFGOHNWEKBPQJE-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	8.38
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183752) is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cc(C)n(-c4c(C)cccc4C)c3C)cc2)cc1.

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

The InChIKey is WFGOHNWEKBPQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4OS/c1-22-12-16-28(17-13-22)40-29-18-14-27(15-19-29)39-34(32(37-35(39)41)31-11-6-7-20-36-31)30-21-25(4)38(26(30)5)33-23(2)9-8-10-24(33)3/h6-21,32,34H,1-5H3,(H,37,41).

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

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 558.75 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).