N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C21H24F6N2OS2 — CID 87266563

About N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide

N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 87266563) has the molecular formula C21H24F6N2OS2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide
• PubChem CID: 87266563
• Molecular Formula: C21H24F6N2OS2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.12
• IUPAC Name: N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide
• SMILES: CC(C)Cn1cc(C(C)(C)C)s/c1=N/C(=S)c1cc(C(F)(F)F)ccc1OCC(F)(F)F
• InChI: InChI=1S/C21H24F6N2OS2/c1-12(2)9-29-10-16(19(3,4)5)32-18(29)28-17(31)14-8-13(21(25,26)27)6-7-15(14)30-11-20(22,23)24/h6-8,10,12H,9,11H2,1-5H3/b28-18+
• InChIKey: ZUTJEDWYKXCDRB-MTDXEUNCSA-N
• XLogP: 6.74
• TPSA: 26.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
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 N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide?

The IUPAC name of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 87266563) is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

What is the SMILES notation for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide?

The canonical SMILES for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide is CC(C)Cn1cc(C(C)(C)C)s/c1=N/C(=S)c1cc(C(F)(F)F)ccc1OCC(F)(F)F.

What is the InChIKey of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide?

The InChIKey is ZUTJEDWYKXCDRB-MTDXEUNCSA-N. The full InChI is InChI=1S/C21H24F6N2OS2/c1-12(2)9-29-10-16(19(3,4)5)32-18(29)28-17(31)14-8-13(21(25,26)27)6-7-15(14)30-11-20(22,23)24/h6-8,10,12H,9,11H2,1-5H3/b28-18+.

What are the key properties of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide?

N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 498.56 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 87266563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).