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

C29H30N4O2S — CID 133183886

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

5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183886) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183886
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCn1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(OC)cc3)cc2)c1C
• InChI: InChI=1S/C29H30N4O2S/c1-5-32-19(2)18-25(20(32)3)28-27(26-8-6-7-17-30-26)31-29(36)33(28)21-9-11-23(12-10-21)35-24-15-13-22(34-4)14-16-24/h6-18,27-28H,5H2,1-4H3,(H,31,36)
• InChIKey: PUZQAEOFIOGDAQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183886) is 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CCn1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(OC)cc3)cc2)c1C.

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

The InChIKey is PUZQAEOFIOGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-5-32-19(2)18-25(20(32)3)28-27(26-8-6-7-17-30-26)31-29(36)33(28)21-9-11-23(12-10-21)35-24-15-13-22(34-4)14-16-24/h6-18,27-28H,5H2,1-4H3,(H,31,36).

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

5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 498.65 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).