(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C24H26N4OS — CID 100609884

About (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100609884) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100609884
• Molecular Formula: C24H26N4OS
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.18
• IUPAC Name: (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)[nH]1
• InChI: InChI=1S/C24H26N4OS/c1-16-9-14-21(26-16)23-22(20-8-4-5-15-25-20)27-24(30)28(23)17-10-12-19(13-11-17)29-18-6-2-3-7-18/h4-5,8-15,18,22-23,26H,2-3,6-7H2,1H3,(H,27,30)/t22-,23-/m1/s1
• InChIKey: WSSCCWQBMRTWTD-DHIUTWEWSA-N
• XLogP: 5.22
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100609884) is (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)[nH]1.

What is the InChIKey of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is WSSCCWQBMRTWTD-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-9-14-21(26-16)23-22(20-8-4-5-15-25-20)27-24(30)28(23)17-10-12-19(13-11-17)29-18-6-2-3-7-18/h4-5,8-15,18,22-23,26H,2-3,6-7H2,1H3,(H,27,30)/t22-,23-/m1/s1.

What are the key properties of (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 418.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).