1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C29H27F3N4S — CID 133158135

About 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158135) has the molecular formula C29H27F3N4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158135
• Molecular Formula: C29H27F3N4S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cc1C
• InChI: InChI=1S/C29H27F3N4S/c1-17-11-12-23(14-18(17)2)36-27(26(34-28(36)37)25-10-5-6-13-33-25)24-15-19(3)35(20(24)4)22-9-7-8-21(16-22)29(30,31)32/h5-16,26-27H,1-4H3,(H,34,37)
• InChIKey: UMSWKZZIYVUMOO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	7.30
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-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133158135) is 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is UMSWKZZIYVUMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4S/c1-17-11-12-23(14-18(17)2)36-27(26(34-28(36)37)25-10-5-6-13-33-25)24-15-19(3)35(20(24)4)22-9-7-8-21(16-22)29(30,31)32/h5-16,26-27H,1-4H3,(H,34,37).

What are the key properties of 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 520.62 g/mol, XLogP of 7.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).