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

C26H32N4S — CID 133222098

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222098) has the molecular formula C26H32N4S and a molecular weight of 432.64 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222098
• Molecular Formula: C26H32N4S
• Molecular Weight: 432.64 g/mol
• Exact Mass: 432.23
• IUPAC Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CC(C)C)c2C)c1
• InChI: InChI=1S/C26H32N4S/c1-16(2)15-29-25(24(28-26(29)31)23-9-7-8-10-27-23)22-14-19(5)30(20(22)6)21-12-17(3)11-18(4)13-21/h7-14,16,24-25H,15H2,1-6H3,(H,28,31)
• InChIKey: ZSZJRTLNRFRRNO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.64
LogP ≤ 5	5.73
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-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222098) is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CC(C)C)c2C)c1.

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

The InChIKey is ZSZJRTLNRFRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4S/c1-16(2)15-29-25(24(28-26(29)31)23-9-7-8-10-27-23)22-14-19(5)30(20(22)6)21-12-17(3)11-18(4)13-21/h7-14,16,24-25H,15H2,1-6H3,(H,28,31).

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 432.64 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).