3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide

C22H15F13N2O3S — CID 21172207

About 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide

3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide (PubChem CID 21172207) has the molecular formula C22H15F13N2O3S and a molecular weight of 634.41 g/mol. Its IUPAC name is 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide
• PubChem CID: 21172207
• Molecular Formula: C22H15F13N2O3S
• Molecular Weight: 634.41 g/mol
• Exact Mass: 634.06
• IUPAC Name: 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide
• SMILES: Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)c1
• InChI: InChI=1S/C22H15F13N2O3S/c1-10-6-11(2)8-12(7-10)15(38)37-16(41)36-14-5-3-4-13(9-14)17(23,24)19(27,28)39-20(29,30)18(25,26)21(31,32)40-22(33,34)35/h3-9H,1-2H3,(H2,36,37,38,41)
• InChIKey: QTLNAXASCKYNCN-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.41
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide (CID 21172207) is 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)c1.

What is the InChIKey of 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide?

The InChIKey is QTLNAXASCKYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F13N2O3S/c1-10-6-11(2)8-12(7-10)15(38)37-16(41)36-14-5-3-4-13(9-14)17(23,24)19(27,28)39-20(29,30)18(25,26)21(31,32)40-22(33,34)35/h3-9H,1-2H3,(H2,36,37,38,41).

What are the key properties of 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide?

3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide has a molecular weight of 634.41 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 21172207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).