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

C26H28Cl2N4S — CID 133222768

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

1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222768) has the molecular formula C26H28Cl2N4S and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222768
• Molecular Formula: C26H28Cl2N4S
• Molecular Weight: 499.51 g/mol
• Exact Mass: 498.14
• IUPAC Name: 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H28Cl2N4S/c1-16-14-20(17(2)31(16)23-12-11-18(27)15-21(23)28)25-24(22-10-6-7-13-29-22)30-26(33)32(25)19-8-4-3-5-9-19/h6-7,10-15,19,24-25H,3-5,8-9H2,1-2H3,(H,30,33)
• InChIKey: WFOPEKFJVZDWAV-UHFFFAOYSA-N
• XLogP: 7.10
• 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	499.51
LogP ≤ 5	7.10
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-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222768) is 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is WFOPEKFJVZDWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4S/c1-16-14-20(17(2)31(16)23-12-11-18(27)15-21(23)28)25-24(22-10-6-7-13-29-22)30-26(33)32(25)19-8-4-3-5-9-19/h6-7,10-15,19,24-25H,3-5,8-9H2,1-2H3,(H,30,33).

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

1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.51 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).