(4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C27H25BrN4S — CID 100506206

About (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100506206) 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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100506206
• Molecular Formula: C27H25BrN4S
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.10
• IUPAC Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3)c2C)ccc1Br
• InChI: InChI=1S/C27H25BrN4S/c1-17-15-21(12-13-23(17)28)32-26(25(30-27(32)33)24-11-7-8-14-29-24)22-16-18(2)31(19(22)3)20-9-5-4-6-10-20/h4-16,25-26H,1-3H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: CZOILTCEQVADSX-FTJBHMTQSA-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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100506206) is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3)c2C)ccc1Br.

What is the InChIKey of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CZOILTCEQVADSX-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H25BrN4S/c1-17-15-21(12-13-23(17)28)32-26(25(30-27(32)33)24-11-7-8-14-29-24)22-16-18(2)31(19(22)3)20-9-5-4-6-10-20/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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100506206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).