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

C6H12F3N3O2S2 — CID 114808069

IUPAC3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c1-12(3-2-5(10)15)16(13,14)11-4-6(7,8)9/h11H,2-4H2,1H3,(H2,10,15)
InChIKeyCRDFQIOKEVEUKJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP-0.01
Rot. Bonds6

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

3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (PubChem CID 114808069) has the molecular formula C6H12F3N3O2S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
PubChem CID114808069
Molecular FormulaC6H12F3N3O2S2
Molecular Weight279.31 g/mol
Exact Mass279.03
IUPAC Name3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c1-12(3-2-5(10)15)16(13,14)11-4-6(7,8)9/h11H,2-4H2,1H3,(H2,10,15)
InChIKeyCRDFQIOKEVEUKJ-UHFFFAOYSA-N
XLogP-0.01
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.01
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(methyl)amino]propanethioamide
CID 28607028
1-Amino-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 61456355
3-[Difluoromethylsulfonyl(ethyl)amino]propanethioamide
CID 61576256
3-[Difluoromethylsulfonyl(methyl)amino]-2-methylpropanethioamide
CID 61577405
3-[Propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 113637084
2-[Propyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
CID 113637087
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
3-[2-Methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808231
2-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
CID 114808237
2-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
CID 114808244

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (CID 114808069) is 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The InChIKey is CRDFQIOKEVEUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2S2/c1-12(3-2-5(10)15)16(13,14)11-4-6(7,8)9/h11H,2-4H2,1H3,(H2,10,15).
What are the key properties of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide has a molecular weight of 279.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is sourced from PubChem (CID 114808069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).