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

C25H30N4S — CID 133221603

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

1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221603) has the molecular formula C25H30N4S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221603
• Molecular Formula: C25H30N4S
• Molecular Weight: 418.61 g/mol
• Exact Mass: 418.22
• IUPAC Name: 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CC)c1C
• InChI: InChI=1S/C25H30N4S/c1-6-19-12-10-11-16(3)23(19)29-17(4)15-20(18(29)5)24-22(21-13-8-9-14-26-21)27-25(30)28(24)7-2/h8-15,22,24H,6-7H2,1-5H3,(H,27,30)
• InChIKey: DKVIBVLQSVZHKS-UHFFFAOYSA-N
• XLogP: 5.35
• 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	5.35
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 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133221603) is 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CC)c1C.

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

The InChIKey is DKVIBVLQSVZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S/c1-6-19-12-10-11-16(3)23(19)29-17(4)15-20(18(29)5)24-22(21-13-8-9-14-26-21)27-25(30)28(24)7-2/h8-15,22,24H,6-7H2,1-5H3,(H,27,30).

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

1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 418.61 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).