5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H32N4OS — CID 133243995

About 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133243995) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133243995
• Molecular Formula: C30H32N4OS
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.23
• IUPAC Name: 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c1
• InChI: InChI=1S/C30H32N4OS/c1-19(2)35-25-14-12-23(13-15-25)34-29(28(32-30(34)36)27-11-6-7-16-31-27)26-18-21(4)33(22(26)5)24-10-8-9-20(3)17-24/h6-19,28-29H,1-5H3,(H,32,36)
• InChIKey: ZDASFWJGGJIZCI-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.76
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-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133243995) is 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c1.

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

The InChIKey is ZDASFWJGGJIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-19(2)35-25-14-12-23(13-15-25)34-29(28(32-30(34)36)27-11-6-7-16-31-27)26-18-21(4)33(22(26)5)24-10-8-9-20(3)17-24/h6-19,28-29H,1-5H3,(H,32,36).

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

5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.68 g/mol, XLogP of 6.76, 6 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-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133243995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).