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

C27H25BrN4OS — CID 100506838

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100506838) has the molecular formula C27H25BrN4OS and a molecular weight of 533.50 g/mol. Its IUPAC name is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100506838
• Molecular Formula: C27H25BrN4OS
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.09
• IUPAC Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(O)cc3)c2C)ccc1Br
• InChI: InChI=1S/C27H25BrN4OS/c1-16-14-20(9-12-23(16)28)32-26(25(30-27(32)34)24-6-4-5-13-29-24)22-15-17(2)31(18(22)3)19-7-10-21(33)11-8-19/h4-15,25-26,33H,1-3H3,(H,30,34)/t25-,26+/m0/s1
• InChIKey: FUZXLWBVBPOKAZ-IZZNHLLZSA-N
• XLogP: 6.44
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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 (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100506838) is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccc(O)cc3)c2C)ccc1Br.

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

The InChIKey is FUZXLWBVBPOKAZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H25BrN4OS/c1-16-14-20(9-12-23(16)28)32-26(25(30-27(32)34)24-6-4-5-13-29-24)22-15-17(2)31(18(22)3)19-7-10-21(33)11-8-19/h4-15,25-26,33H,1-3H3,(H,30,34)/t25-,26+/m0/s1.

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.50 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).