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

C28H27ClN4S — CID 133158047

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

5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158047) has the molecular formula C28H27ClN4S and a molecular weight of 487.07 g/mol. Its IUPAC name is 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158047
• Molecular Formula: C28H27ClN4S
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.16
• IUPAC Name: 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3C)c2C)c1
• InChI: InChI=1S/C28H27ClN4S/c1-17-9-7-10-21(15-17)33-27(26(31-28(33)34)24-12-5-6-14-30-24)22-16-18(2)32(20(22)4)25-13-8-11-23(29)19(25)3/h5-16,26-27H,1-4H3,(H,31,34)
• InChIKey: PSWZRQOLCHBYFF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	6.94
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-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158047) is 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3C)c2C)c1.

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

The InChIKey is PSWZRQOLCHBYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4S/c1-17-9-7-10-21(15-17)33-27(26(31-28(33)34)24-12-5-6-14-30-24)22-16-18(2)32(20(22)4)25-13-8-11-23(29)19(25)3/h5-16,26-27H,1-4H3,(H,31,34).

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

5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 487.07 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).