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

C23H25ClN4S — CID 133221915

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

5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221915) has the molecular formula C23H25ClN4S and a molecular weight of 425.00 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221915
• Molecular Formula: C23H25ClN4S
• Molecular Weight: 425.00 g/mol
• Exact Mass: 424.15
• IUPAC Name: 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C23H25ClN4S/c1-4-12-27-22(21(26-23(27)29)20-10-5-6-11-25-20)19-13-15(2)28(16(19)3)18-9-7-8-17(24)14-18/h5-11,13-14,21-22H,4,12H2,1-3H3,(H,26,29)
• InChIKey: KMEGLCMXMUVWBD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.00
LogP ≤ 5	5.53
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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221915) is 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cccc(Cl)c2)c1C.

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

The InChIKey is KMEGLCMXMUVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4S/c1-4-12-27-22(21(26-23(27)29)20-10-5-6-11-25-20)19-13-15(2)28(16(19)3)18-9-7-8-17(24)14-18/h5-11,13-14,21-22H,4,12H2,1-3H3,(H,26,29).

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

5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 425.00 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).