2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

C25H30F4N4OS2 — CID 88770811

About 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 88770811) has the molecular formula C25H30F4N4OS2 and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

• Compound Name: 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
• PubChem CID: 88770811
• Molecular Formula: C25H30F4N4OS2
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
• SMILES: CCCCCCN(N=C1SCC(C)N1C(=S)Nc1cccc(OC(F)(F)C(F)F)c1)c1ccccc1
• InChI: InChI=1S/C25H30F4N4OS2/c1-3-4-5-9-15-32(20-12-7-6-8-13-20)31-24-33(18(2)17-36-24)23(35)30-19-11-10-14-21(16-19)34-25(28,29)22(26)27/h6-8,10-14,16,18,22H,3-5,9,15,17H2,1-2H3,(H,30,35)
• InChIKey: CLCXUHZSSCOXHQ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The IUPAC name of 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 88770811) is 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

What is the SMILES notation for 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The canonical SMILES for 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is CCCCCCN(N=C1SCC(C)N1C(=S)Nc1cccc(OC(F)(F)C(F)F)c1)c1ccccc1.

What is the InChIKey of 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The InChIKey is CLCXUHZSSCOXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4OS2/c1-3-4-5-9-15-32(20-12-7-6-8-13-20)31-24-33(18(2)17-36-24)23(35)30-19-11-10-14-21(16-19)34-25(28,29)22(26)27/h6-8,10-14,16,18,22H,3-5,9,15,17H2,1-2H3,(H,30,35).

What are the key properties of 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 542.67 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hexyl(phenyl)hydrazinylidene]-4-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 88770811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).