2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide

C11H13F3N2O2S2 — CID 62668032

IUPAC2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
SMILESCC(CNS(=O)(=O)c1ccccc1C(F)(F)F)C(N)=S
InChIInChI=1S/C11H13F3N2O2S2/c1-7(10(15)19)6-16-20(17,18)9-5-3-2-4-8(9)11(12,13)14/h2-5,7,16H,6H2,1H3,(H2,15,19)
InChIKeyWPSPEWAFBQWTDT-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.91
Rot. Bonds5

About 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide

2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide (PubChem CID 62668032) has the molecular formula C11H13F3N2O2S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
PubChem CID62668032
Molecular FormulaC11H13F3N2O2S2
Molecular Weight326.37 g/mol
Exact Mass326.04
IUPAC Name2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
SMILESCC(CNS(=O)(=O)c1ccccc1C(F)(F)F)C(N)=S
InChIInChI=1S/C11H13F3N2O2S2/c1-7(10(15)19)6-16-20(17,18)9-5-3-2-4-8(9)11(12,13)14/h2-5,7,16H,6H2,1H3,(H2,15,19)
InChIKeyWPSPEWAFBQWTDT-UHFFFAOYSA-N
XLogP1.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908
2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
CID 114795498
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 61124839
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104593954
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
3-[(2,4-difluorophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62665959
N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 63298637
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 62652720

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The IUPAC name of 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide (CID 62668032) is 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The canonical SMILES for 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide is CC(CNS(=O)(=O)c1ccccc1C(F)(F)F)C(N)=S.
What is the InChIKey of 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The InChIKey is WPSPEWAFBQWTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S2/c1-7(10(15)19)6-16-20(17,18)9-5-3-2-4-8(9)11(12,13)14/h2-5,7,16H,6H2,1H3,(H2,15,19).
What are the key properties of 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide has a molecular weight of 326.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide is sourced from PubChem (CID 62668032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).