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

C29H34N4OS — CID 100607743

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

(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100607743) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100607743
• Molecular Formula: C29H34N4OS
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.25
• IUPAC Name: (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(OC2CCCC2)cc1
• InChI: InChI=1S/C29H34N4OS/c35-29-31-27(25-13-6-7-19-30-25)28(26-14-8-20-32(26)21-9-2-1-3-10-21)33(29)22-15-17-24(18-16-22)34-23-11-4-5-12-23/h6-8,13-21,23,27-28H,1-5,9-12H2,(H,31,35)/t27-,28+/m0/s1
• InChIKey: DQKJYLQUAJBXOA-WUFINQPMSA-N
• XLogP: 6.89
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100607743) is (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1c1ccc(OC2CCCC2)cc1.

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

The InChIKey is DQKJYLQUAJBXOA-WUFINQPMSA-N. The full InChI is InChI=1S/C29H34N4OS/c35-29-31-27(25-13-6-7-19-30-25)28(26-14-8-20-32(26)21-9-2-1-3-10-21)33(29)22-15-17-24(18-16-22)34-23-11-4-5-12-23/h6-8,13-21,23,27-28H,1-5,9-12H2,(H,31,35)/t27-,28+/m0/s1.

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

(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 486.69 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).