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

C34H32N4O2S — CID 133183740

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

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183740) has the molecular formula C34H32N4O2S and a molecular weight of 560.72 g/mol. Its IUPAC name is 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183740
• Molecular Formula: C34H32N4O2S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.22
• IUPAC Name: 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccc(C)cc4)cc3)c2C)c1
• InChI: InChI=1S/C34H32N4O2S/c1-22-11-15-27(16-12-22)40-28-17-13-25(14-18-28)38-33(32(36-34(38)41)31-10-5-6-19-35-31)30-20-23(2)37(24(30)3)26-8-7-9-29(21-26)39-4/h5-21,32-33H,1-4H3,(H,36,41)
• InChIKey: PHXLSYSFBHDOIP-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183740) is 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(Oc4ccc(C)cc4)cc3)c2C)c1.

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

The InChIKey is PHXLSYSFBHDOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2S/c1-22-11-15-27(16-12-22)40-28-17-13-25(14-18-28)38-33(32(36-34(38)41)31-10-5-6-19-35-31)30-20-23(2)37(24(30)3)26-8-7-9-29(21-26)39-4/h5-21,32-33H,1-4H3,(H,36,41).

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

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 560.72 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).