5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione

C25H30N4S — CID 133221935

About 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221935) has the molecular formula C25H30N4S and a molecular weight of 418.61 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221935
• Molecular Formula: C25H30N4S
• Molecular Weight: 418.61 g/mol
• Exact Mass: 418.22
• IUPAC Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2c(C)cccc2C)c1C
• InChI: InChI=1S/C25H30N4S/c1-6-14-28-24(22(27-25(28)30)21-12-7-8-13-26-21)20-15-18(4)29(19(20)5)23-16(2)10-9-11-17(23)3/h7-13,15,22,24H,6,14H2,1-5H3,(H,27,30)
• InChIKey: PBQBPOKTXVCCCF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221935) is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2c(C)cccc2C)c1C.

What is the InChIKey of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is PBQBPOKTXVCCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S/c1-6-14-28-24(22(27-25(28)30)21-12-7-8-13-26-21)20-15-18(4)29(19(20)5)23-16(2)10-9-11-17(23)3/h7-13,15,22,24H,6,14H2,1-5H3,(H,27,30).

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

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 418.61 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).