5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione

C27H25ClN4S — CID 133157720

About 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157720) has the molecular formula C27H25ClN4S and a molecular weight of 473.05 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157720
• Molecular Formula: C27H25ClN4S
• Molecular Weight: 473.05 g/mol
• Exact Mass: 472.15
• IUPAC Name: 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2)c1C
• InChI: InChI=1S/C27H25ClN4S/c1-17-12-13-20(28)16-24(17)31-18(2)15-22(19(31)3)26-25(23-11-7-8-14-29-23)30-27(33)32(26)21-9-5-4-6-10-21/h4-16,25-26H,1-3H3,(H,30,33)
• InChIKey: NNSRPZIDYIHOMA-UHFFFAOYSA-N
• XLogP: 6.63
• 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	473.05
LogP ≤ 5	6.63
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-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133157720) is 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2)c1C.

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

The InChIKey is NNSRPZIDYIHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4S/c1-17-12-13-20(28)16-24(17)31-18(2)15-22(19(31)3)26-25(23-11-7-8-14-29-23)30-27(33)32(26)21-9-5-4-6-10-21/h4-16,25-26H,1-3H3,(H,30,33).

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

5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 473.05 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).