(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

C25H27BrN4S — CID 100524733

About (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100524733) has the molecular formula C25H27BrN4S and a molecular weight of 495.49 g/mol. Its IUPAC name is (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100524733
• Molecular Formula: C25H27BrN4S
• Molecular Weight: 495.49 g/mol
• Exact Mass: 494.11
• IUPAC Name: (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C25H27BrN4S/c1-16-14-21(17(2)29(16)20-11-7-8-18(26)15-20)24-23(22-12-5-6-13-27-22)28-25(31)30(24)19-9-3-4-10-19/h5-8,11-15,19,23-24H,3-4,9-10H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
• InChIKey: LUACHVLJCQJQCP-BJKOFHAPSA-N
• XLogP: 6.17
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	6.17
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,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100524733) is (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is LUACHVLJCQJQCP-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H27BrN4S/c1-16-14-21(17(2)29(16)20-11-7-8-18(26)15-20)24-23(22-12-5-6-13-27-22)28-25(31)30(24)19-9-3-4-10-19/h5-8,11-15,19,23-24H,3-4,9-10H2,1-2H3,(H,28,31)/t23-,24+/m0/s1.

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

(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 495.49 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100524733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).