1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C20H18ClN3OS2 — CID 133224433

About 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224433) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224433
• Molecular Formula: C20H18ClN3OS2
• Molecular Weight: 415.97 g/mol
• Exact Mass: 415.06
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)s2)cc1Cl
• InChI: InChI=1S/C20H18ClN3OS2/c1-12-6-9-17(27-12)19-18(15-5-3-4-10-22-15)23-20(26)24(19)13-7-8-16(25-2)14(21)11-13/h3-11,18-19H,1-2H3,(H,23,26)
• InChIKey: MBRQWGIYGNUHCC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.97
LogP ≤ 5	5.29
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 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224433) is 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)s2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is MBRQWGIYGNUHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-12-6-9-17(27-12)19-18(15-5-3-4-10-22-15)23-20(26)24(19)13-7-8-16(25-2)14(21)11-13/h3-11,18-19H,1-2H3,(H,23,26).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 415.97 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).