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

C24H25F3N4S — CID 133221736

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

5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221736) has the molecular formula C24H25F3N4S and a molecular weight of 458.55 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221736
• Molecular Formula: C24H25F3N4S
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.18
• IUPAC Name: 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N4S/c1-14(2)30-22(21(29-23(30)32)19-10-7-8-12-28-19)17-13-15(3)31(16(17)4)20-11-6-5-9-18(20)24(25,26)27/h5-14,21-22H,1-4H3,(H,29,32)
• InChIKey: KELMJOBQWJKFJF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	5.89
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-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221736) is 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1ccccc1C(F)(F)F.

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

The InChIKey is KELMJOBQWJKFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4S/c1-14(2)30-22(21(29-23(30)32)19-10-7-8-12-28-19)17-13-15(3)31(16(17)4)20-11-6-5-9-18(20)24(25,26)27/h5-14,21-22H,1-4H3,(H,29,32).

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

5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 458.55 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).