(4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C29H30N4S — CID 100524075

About (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100524075) has the molecular formula C29H30N4S and a molecular weight of 466.65 g/mol. Its IUPAC name is (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100524075
• Molecular Formula: C29H30N4S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.22
• IUPAC Name: (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C29H30N4S/c1-19-18-24(20(2)32(19)26-16-9-11-21-10-3-6-14-23(21)26)28-27(25-15-7-8-17-30-25)31-29(34)33(28)22-12-4-5-13-22/h3,6-11,14-18,22,27-28H,4-5,12-13H2,1-2H3,(H,31,34)/t27-,28-/m1/s1
• InChIKey: DBKKZSCYWXEKTF-VSGBNLITSA-N
• XLogP: 6.56
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	6.56
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,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100524075) is (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DBKKZSCYWXEKTF-VSGBNLITSA-N. The full InChI is InChI=1S/C29H30N4S/c1-19-18-24(20(2)32(19)26-16-9-11-21-10-3-6-14-23(21)26)28-27(25-15-7-8-17-30-25)31-29(34)33(28)22-12-4-5-13-22/h3,6-11,14-18,22,27-28H,4-5,12-13H2,1-2H3,(H,31,34)/t27-,28-/m1/s1.

What are the key properties of (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 466.65 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-cyclopentyl-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100524075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).