(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C27H25BrN4S — CID 100508483

About (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100508483) has the molecular formula C27H25BrN4S and a molecular weight of 517.50 g/mol. Its IUPAC name is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100508483
• Molecular Formula: C27H25BrN4S
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.10
• IUPAC Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)cc1C
• InChI: InChI=1S/C27H25BrN4S/c1-17-9-10-20(15-18(17)2)31-14-6-8-24(31)26-25(23-7-4-5-13-29-23)30-27(33)32(26)21-11-12-22(28)19(3)16-21/h4-16,25-26H,1-3H3,(H,30,33)/t25-,26-/m1/s1
• InChIKey: GFSSHGSZNUQPOA-CLJLJLNGSA-N
• XLogP: 6.74
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100508483) is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)cc1C.

What is the InChIKey of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GFSSHGSZNUQPOA-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H25BrN4S/c1-17-9-10-20(15-18(17)2)31-14-6-8-24(31)26-25(23-7-4-5-13-29-23)30-27(33)32(26)21-11-12-22(28)19(3)16-21/h4-16,25-26H,1-3H3,(H,30,33)/t25-,26-/m1/s1.

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

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 517.50 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100508483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).