(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H34BrN5OS — CID 100505855

About (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505855) has the molecular formula C28H34BrN5OS and a molecular weight of 568.59 g/mol. Its IUPAC name is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100505855
• Molecular Formula: C28H34BrN5OS
• Molecular Weight: 568.59 g/mol
• Exact Mass: 567.17
• IUPAC Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1Br
• InChI: InChI=1S/C28H34BrN5OS/c1-19-17-22(8-9-24(19)29)34-27(26(31-28(34)36)25-7-4-5-10-30-25)23-18-20(2)33(21(23)3)12-6-11-32-13-15-35-16-14-32/h4-5,7-10,17-18,26-27H,6,11-16H2,1-3H3,(H,31,36)/t26-,27+/m0/s1
• InChIKey: AESZIJNOEBTGKJ-RRPNLBNLSA-N
• XLogP: 5.47
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100505855) is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1Br.

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

The InChIKey is AESZIJNOEBTGKJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H34BrN5OS/c1-19-17-22(8-9-24(19)29)34-27(26(31-28(34)36)25-7-4-5-10-30-25)23-18-20(2)33(21(23)3)12-6-11-32-13-15-35-16-14-32/h4-5,7-10,17-18,26-27H,6,11-16H2,1-3H3,(H,31,36)/t26-,27+/m0/s1.

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 568.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).