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

C32H36N4OS — CID 133244035

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

5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244035) has the molecular formula C32H36N4OS and a molecular weight of 524.73 g/mol. Its IUPAC name is 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244035
• Molecular Formula: C32H36N4OS
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.26
• IUPAC Name: 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C
• InChI: InChI=1S/C32H36N4OS/c1-7-24-12-10-11-21(4)30(24)35-22(5)19-27(23(35)6)31-29(28-13-8-9-18-33-28)34-32(38)36(31)25-14-16-26(17-15-25)37-20(2)3/h8-20,29,31H,7H2,1-6H3,(H,34,38)
• InChIKey: YDFGJOCMXPQJIR-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	7.32
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-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133244035) is 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

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

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

The InChIKey is YDFGJOCMXPQJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4OS/c1-7-24-12-10-11-21(4)30(24)35-22(5)19-27(23(35)6)31-29(28-13-8-9-18-33-28)34-32(38)36(31)25-14-16-26(17-15-25)37-20(2)3/h8-20,29,31H,7H2,1-6H3,(H,34,38).

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

5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 524.73 g/mol, XLogP of 7.32, 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-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).