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

C6H12F3N3O2S2 — CID 114808257

IUPAC2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCC(C(N)=S)N(C)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c1-4(5(10)15)12(2)16(13,14)11-3-6(7,8)9/h4,11H,3H2,1-2H3,(H2,10,15)
InChIKeyBUJGZTDHGINUCU-UHFFFAOYSA-N
MW279.31 g/mol
LogP-0.01
Rot. Bonds5

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

2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (PubChem CID 114808257) has the molecular formula C6H12F3N3O2S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
PubChem CID114808257
Molecular FormulaC6H12F3N3O2S2
Molecular Weight279.31 g/mol
Exact Mass279.03
IUPAC Name2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCC(C(N)=S)N(C)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c1-4(5(10)15)12(2)16(13,14)11-3-6(7,8)9/h4,11H,3H2,1-2H3,(H2,10,15)
InChIKeyBUJGZTDHGINUCU-UHFFFAOYSA-N
XLogP-0.01
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-(Difluoromethylsulfonylamino)propanethioamide
CID 61123041
2-[Difluoromethylsulfonyl(methyl)amino]propanethioamide
CID 61888295
2-[Difluoromethylsulfonyl(propan-2-yl)amino]ethanethioamide
CID 64476319
2-N-methyl-1-N-(2,2,2-trifluoroethylsulfamoyl)propane-1,2-diamine
CID 103512551
2-[Propyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
CID 113637087
1-Amino-2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 114804043
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808069
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
CID 114808107
2-(2,2,2-Trifluoroethylsulfamoylamino)propanethioamide
CID 114808114
2-(2,2,2-Trifluoroethylsulfamoylamino)butanethioamide
CID 114808121
2-(2,2,2-Trifluoroethylsulfamoylamino)pentanethioamide
CID 114808128
2-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
CID 114808237

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (CID 114808257) is 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is CC(C(N)=S)N(C)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The InChIKey is BUJGZTDHGINUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2S2/c1-4(5(10)15)12(2)16(13,14)11-3-6(7,8)9/h4,11H,3H2,1-2H3,(H2,10,15).
What are the key properties of 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide has a molecular weight of 279.31 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is sourced from PubChem (CID 114808257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).