(4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

C23H30N4S — CID 100525879

About (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100525879) has the molecular formula C23H30N4S and a molecular weight of 394.59 g/mol. Its IUPAC name is (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100525879
• Molecular Formula: C23H30N4S
• Molecular Weight: 394.59 g/mol
• Exact Mass: 394.22
• IUPAC Name: (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1C1CCCC1
• InChI: InChI=1S/C23H30N4S/c28-23-25-21(19-13-6-7-15-24-19)22(27(23)18-11-4-5-12-18)20-14-8-16-26(20)17-9-2-1-3-10-17/h6-8,13-18,21-22H,1-5,9-12H2,(H,25,28)/t21-,22+/m1/s1
• InChIKey: YIMVRNGXEFCLCT-YADHBBJMSA-N
• XLogP: 5.30
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100525879) is (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1C1CCCC1.

What is the InChIKey of (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is YIMVRNGXEFCLCT-YADHBBJMSA-N. The full InChI is InChI=1S/C23H30N4S/c28-23-25-21(19-13-6-7-15-24-19)22(27(23)18-11-4-5-12-18)20-14-8-16-26(20)17-9-2-1-3-10-17/h6-8,13-18,21-22H,1-5,9-12H2,(H,25,28)/t21-,22+/m1/s1.

What are the key properties of (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 394.59 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100525879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).