5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C36H30N4OS — CID 133183378

About 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183378) has the molecular formula C36H30N4OS and a molecular weight of 566.73 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183378
• Molecular Formula: C36H30N4OS
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.21
• IUPAC Name: 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C36H30N4OS/c1-24-23-31(25(2)39(24)33-17-10-12-26-11-6-7-15-30(26)33)35-34(32-16-8-9-22-37-32)38-36(42)40(35)27-18-20-29(21-19-27)41-28-13-4-3-5-14-28/h3-23,34-35H,1-2H3,(H,38,42)
• InChIKey: RGWHWHSZJIKORX-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	8.61
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-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183378) is 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is RGWHWHSZJIKORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4OS/c1-24-23-31(25(2)39(24)33-17-10-12-26-11-6-7-15-30(26)33)35-34(32-16-8-9-22-37-32)38-36(42)40(35)27-18-20-29(21-19-27)41-28-13-4-3-5-14-28/h3-23,34-35H,1-2H3,(H,38,42).

What are the key properties of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 566.73 g/mol, XLogP of 8.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).