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

C29H29BrN4S — CID 100507223

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

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100507223) has the molecular formula C29H29BrN4S and a molecular weight of 545.55 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100507223
• Molecular Formula: C29H29BrN4S
• Molecular Weight: 545.55 g/mol
• Exact Mass: 544.13
• IUPAC Name: (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(C)c(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)c2C)c1
• InChI: InChI=1S/C29H29BrN4S/c1-17-9-10-18(2)26(14-17)33-20(4)16-23(21(33)5)28-27(25-8-6-7-13-31-25)32-29(35)34(28)22-11-12-24(30)19(3)15-22/h6-16,27-28H,1-5H3,(H,32,35)/t27-,28-/m0/s1
• InChIKey: XRRVMMGUJKTHDY-NSOVKSMOSA-N
• XLogP: 7.35
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	7.35
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 (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100507223) is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(C)c(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)c2C)c1.

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

The InChIKey is XRRVMMGUJKTHDY-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H29BrN4S/c1-17-9-10-18(2)26(14-17)33-20(4)16-23(21(33)5)28-27(25-8-6-7-13-31-25)32-29(35)34(28)22-11-12-24(30)19(3)15-22/h6-16,27-28H,1-5H3,(H,32,35)/t27-,28-/m0/s1.

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

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 545.55 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100507223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).