1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C33H36N4OS — CID 133244164

About 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244164) has the molecular formula C33H36N4OS and a molecular weight of 536.75 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244164
• Molecular Formula: C33H36N4OS
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.26
• IUPAC Name: 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C
• InChI: InChI=1S/C33H36N4OS/c1-4-24-11-5-8-15-30(24)36-22(2)21-28(23(36)3)32-31(29-14-9-10-20-34-29)35-33(39)37(32)25-16-18-27(19-17-25)38-26-12-6-7-13-26/h5,8-11,14-21,26,31-32H,4,6-7,12-13H2,1-3H3,(H,35,39)
• InChIKey: ZKCZLDVIBSNJKQ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	7.55
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 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133244164) is 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1C.

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

The InChIKey is ZKCZLDVIBSNJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4OS/c1-4-24-11-5-8-15-30(24)36-22(2)21-28(23(36)3)32-31(29-14-9-10-20-34-29)35-33(39)37(32)25-16-18-27(19-17-25)38-26-12-6-7-13-26/h5,8-11,14-21,26,31-32H,4,6-7,12-13H2,1-3H3,(H,35,39).

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

1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 536.75 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentyloxyphenyl)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).