5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione

C24H34N4OS — CID 133222568

About 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222568) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222568
• Molecular Formula: C24H34N4OS
• Molecular Weight: 426.63 g/mol
• Exact Mass: 426.25
• IUPAC Name: 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(C2CCCCC2)c1C
• InChI: InChI=1S/C24H34N4OS/c1-17-16-20(18(2)28(17)19-10-5-4-6-11-19)23-22(21-12-7-8-13-25-21)26-24(30)27(23)14-9-15-29-3/h7-8,12-13,16,19,22-23H,4-6,9-11,14-15H2,1-3H3,(H,26,30)
• InChIKey: KUECOBNSNQJEFV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222568) is 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(C2CCCCC2)c1C.

What is the InChIKey of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is KUECOBNSNQJEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS/c1-17-16-20(18(2)28(17)19-10-5-4-6-11-19)23-22(21-12-7-8-13-25-21)26-24(30)27(23)14-9-15-29-3/h7-8,12-13,16,19,22-23H,4-6,9-11,14-15H2,1-3H3,(H,26,30).

What are the key properties of 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 426.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).