3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide

C9H18F3N3O2S2 — CID 114808231

IUPAC3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S2/c1-7(2)5-15(4-3-8(13)18)19(16,17)14-6-9(10,11)12/h7,14H,3-6H2,1-2H3,(H2,13,18)
InChIKeyUDAAFXDXZGETKE-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.02
Rot. Bonds8

About 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide

3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (PubChem CID 114808231) has the molecular formula C9H18F3N3O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
PubChem CID114808231
Molecular FormulaC9H18F3N3O2S2
Molecular Weight321.39 g/mol
Exact Mass321.08
IUPAC Name3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S2/c1-7(2)5-15(4-3-8(13)18)19(16,17)14-6-9(10,11)12/h7,14H,3-6H2,1-2H3,(H2,13,18)
InChIKeyUDAAFXDXZGETKE-UHFFFAOYSA-N
XLogP1.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.02
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

3-[Difluoromethylsulfonyl(ethyl)amino]-2-methylpropanethioamide
CID 61574906
3-[Difluoromethylsulfonyl(2-methylpropyl)amino]propanethioamide
CID 61664938
3-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanethioamide
CID 83059083
2-Methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
CID 83059257
3-[2-Methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
CID 83059700
3-[Propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 113637084
1-Amino-3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropane
CID 114803746
1-[3-Aminopropyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropane
CID 114803760
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808069
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropanethioamide
CID 114808199
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808205
2-Methyl-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808212

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (CID 114808231) is 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The InChIKey is UDAAFXDXZGETKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S2/c1-7(2)5-15(4-3-8(13)18)19(16,17)14-6-9(10,11)12/h7,14H,3-6H2,1-2H3,(H2,13,18).
What are the key properties of 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide has a molecular weight of 321.39 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is sourced from PubChem (CID 114808231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).