1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C29H29ClN4S — CID 133182579

About 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182579) has the molecular formula C29H29ClN4S and a molecular weight of 501.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182579
• Molecular Formula: C29H29ClN4S
• Molecular Weight: 501.10 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C29H29ClN4S/c1-5-21-10-8-9-18(2)27(21)33-19(3)17-24(20(33)4)28-26(25-11-6-7-16-31-25)32-29(35)34(28)23-14-12-22(30)13-15-23/h6-17,26,28H,5H2,1-4H3,(H,32,35)
• InChIKey: PTMTVFMCYCMAPU-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.10
LogP ≤ 5	7.19
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-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182579) is 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c1C.

What is the InChIKey of 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is PTMTVFMCYCMAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4S/c1-5-21-10-8-9-18(2)27(21)33-19(3)17-24(20(33)4)28-26(25-11-6-7-16-31-25)32-29(35)34(28)23-14-12-22(30)13-15-23/h6-17,26,28H,5H2,1-4H3,(H,32,35).

What are the key properties of 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 501.10 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).