(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C30H30N4OS — CID 100607838

About (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100607838) has the molecular formula C30H30N4OS and a molecular weight of 494.66 g/mol. Its IUPAC name is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100607838
• Molecular Formula: C30H30N4OS
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.21
• IUPAC Name: (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1
• InChI: InChI=1S/C30H30N4OS/c1-21-9-2-5-13-26(21)33-20-8-14-27(33)29-28(25-12-6-7-19-31-25)32-30(36)34(29)22-15-17-24(18-16-22)35-23-10-3-4-11-23/h2,5-9,12-20,23,28-29H,3-4,10-11H2,1H3,(H,32,36)/t28-,29+/m1/s1
• InChIKey: MNGNZMOWBFLQML-WDYNHAJCSA-N
• XLogP: 6.68
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	6.68
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 (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100607838) is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC2CCCC2)cc1.

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

The InChIKey is MNGNZMOWBFLQML-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H30N4OS/c1-21-9-2-5-13-26(21)33-20-8-14-27(33)29-28(25-12-6-7-19-31-25)32-30(36)34(29)22-15-17-24(18-16-22)35-23-10-3-4-11-23/h2,5-9,12-20,23,28-29H,3-4,10-11H2,1H3,(H,32,36)/t28-,29+/m1/s1.

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

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 494.66 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100607838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).