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

C35H41N5OS — CID 133244183

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

1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244183) has the molecular formula C35H41N5OS and a molecular weight of 579.81 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244183
• Molecular Formula: C35H41N5OS
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.30
• IUPAC Name: 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)c2C)cc1
• InChI: InChI=1S/C35H41N5OS/c1-5-38(6-2)26-14-16-27(17-15-26)39-24(3)23-31(25(39)4)34-33(32-13-9-10-22-36-32)37-35(42)40(34)28-18-20-30(21-19-28)41-29-11-7-8-12-29/h9-10,13-23,29,33-34H,5-8,11-12H2,1-4H3,(H,37,42)
• InChIKey: IQFWKVICFRMLHW-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133244183) is 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)c2C)cc1.

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

The InChIKey is IQFWKVICFRMLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5OS/c1-5-38(6-2)26-14-16-27(17-15-26)39-24(3)23-31(25(39)4)34-33(32-13-9-10-22-36-32)37-35(42)40(34)28-18-20-30(21-19-28)41-29-11-7-8-12-29/h9-10,13-23,29,33-34H,5-8,11-12H2,1-4H3,(H,37,42).

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

1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 579.81 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentyloxyphenyl)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).