(4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H34N4S — CID 100525653

About (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525653) has the molecular formula C28H34N4S and a molecular weight of 458.68 g/mol. Its IUPAC name is (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525653
• Molecular Formula: C28H34N4S
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.25
• IUPAC Name: (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C
• InChI: InChI=1S/C28H34N4S/c1-5-21-12-10-11-18(2)26(21)31-19(3)17-23(20(31)4)27-25(24-15-8-9-16-29-24)30-28(33)32(27)22-13-6-7-14-22/h8-12,15-17,22,25,27H,5-7,13-14H2,1-4H3,(H,30,33)/t25-,27+/m1/s1
• InChIKey: KUIBZQIAJYCNCR-VPUSJEBWSA-N
• XLogP: 6.28
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	6.28
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-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100525653) is (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c1C.

What is the InChIKey of (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is KUIBZQIAJYCNCR-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H34N4S/c1-5-21-12-10-11-18(2)26(21)31-19(3)17-23(20(31)4)27-25(24-15-8-9-16-29-24)30-28(33)32(27)22-13-6-7-14-22/h8-12,15-17,22,25,27H,5-7,13-14H2,1-4H3,(H,30,33)/t25-,27+/m1/s1.

What are the key properties of (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 458.68 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).