2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide

C25H19ClF3N3O2S2 — CID 59251258

About 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide

2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide (PubChem CID 59251258) has the molecular formula C25H19ClF3N3O2S2 and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide
• PubChem CID: 59251258
• Molecular Formula: C25H19ClF3N3O2S2
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.06
• IUPAC Name: 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=S)NCC(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
• InChI: InChI=1S/C25H19ClF3N3O2S2/c1-36(33,34)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(35)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-14H,15H2,1H3,(H,30,35)
• InChIKey: YAFWVKKHERFUOW-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide?

The IUPAC name of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide (CID 59251258) is 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide.

What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide?

The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=S)NCC(F)(F)F)nc3-c3ccccc3Cl)cc2)c1.

What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide?

The InChIKey is YAFWVKKHERFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S2/c1-36(33,34)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(35)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-14H,15H2,1H3,(H,30,35).

What are the key properties of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide?

2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide has a molecular weight of 550.03 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carbothioamide is sourced from PubChem (CID 59251258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).