5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione

C27H27N5S — CID 133181410

About 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione

5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione (PubChem CID 133181410) has the molecular formula C27H27N5S and a molecular weight of 453.62 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione
• PubChem CID: 133181410
• Molecular Formula: C27H27N5S
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.20
• IUPAC Name: 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione
• SMILES: Cc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2cccnc2)c1C
• InChI: InChI=1S/C27H27N5S/c1-18-9-4-5-12-24(18)32-19(2)15-22(20(32)3)26-25(23-11-6-7-14-29-23)30-27(33)31(26)17-21-10-8-13-28-16-21/h4-16,25-26H,17H2,1-3H3,(H,30,33)
• InChIKey: SZXYFOAODGUKCM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione (CID 133181410) is 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione.

What is the SMILES notation for 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione?

The canonical SMILES for 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione is Cc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2cccnc2)c1C.

What is the InChIKey of 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione?

The InChIKey is SZXYFOAODGUKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5S/c1-18-9-4-5-12-24(18)32-19(2)15-22(20(32)3)26-25(23-11-6-7-14-29-23)30-27(33)31(26)17-21-10-8-13-28-16-21/h4-16,25-26H,17H2,1-3H3,(H,30,33).

What are the key properties of 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione?

5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione has a molecular weight of 453.62 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).