3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide

C12H15F3N2O2S2 — CID 62652720

IUPAC3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2S2/c1-2-8(7-11(16)20)17-21(18,19)10-6-4-3-5-9(10)12(13,14)15/h3-6,8,17H,2,7H2,1H3,(H2,16,20)
InChIKeyFOUODRBXCLVXPV-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.44
Rot. Bonds6

About 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide

3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide (PubChem CID 62652720) has the molecular formula C12H15F3N2O2S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
PubChem CID62652720
Molecular FormulaC12H15F3N2O2S2
Molecular Weight340.39 g/mol
Exact Mass340.05
IUPAC Name3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2S2/c1-2-8(7-11(16)20)17-21(18,19)10-6-4-3-5-9(10)12(13,14)15/h3-6,8,17H,2,7H2,1H3,(H2,16,20)
InChIKeyFOUODRBXCLVXPV-UHFFFAOYSA-N
XLogP2.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.44
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

2-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 61124839
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62668032
N-(1-imidazol-1-ylbutan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 131934723
N-[1-(4-methylphenyl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43001318
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
3-[(3-bromophenyl)sulfonylamino]pentanethioamide
CID 55101638
3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
CID 81327479
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
3-[(5-methylthiophen-2-yl)sulfonylamino]pentanethioamide
CID 55101734
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide (CID 62652720) is 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide?
The InChIKey is FOUODRBXCLVXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S2/c1-2-8(7-11(16)20)17-21(18,19)10-6-4-3-5-9(10)12(13,14)15/h3-6,8,17H,2,7H2,1H3,(H2,16,20).
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide?
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide has a molecular weight of 340.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide is sourced from PubChem (CID 62652720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).