5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H25FN4S — CID 133182218

About 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182218) has the molecular formula C27H25FN4S and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182218
• Molecular Formula: C27H25FN4S
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.18
• IUPAC Name: 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(F)cc3)c2C)c1
• InChI: InChI=1S/C27H25FN4S/c1-17-7-6-8-22(15-17)31-18(2)16-23(19(31)3)26-25(24-9-4-5-14-29-24)30-27(33)32(26)21-12-10-20(28)11-13-21/h4-16,25-26H,1-3H3,(H,30,33)
• InChIKey: KODCOIPPXGIVGP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	6.11
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-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182218) is 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(F)cc3)c2C)c1.

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

The InChIKey is KODCOIPPXGIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4S/c1-17-7-6-8-22(15-17)31-18(2)16-23(19(31)3)26-25(24-9-4-5-14-29-24)30-27(33)32(26)21-12-10-20(28)11-13-21/h4-16,25-26H,1-3H3,(H,30,33).

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

5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 456.59 g/mol, XLogP of 6.11, 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-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).