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

C7H14F3N3O2S2 — CID 114808350

IUPAC3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S2/c1-5(3-6(11)16)13(2)17(14,15)12-4-7(8,9)10/h5,12H,3-4H2,1-2H3,(H2,11,16)
InChIKeyVZHRUWXXBSQVHK-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.38
Rot. Bonds6

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

3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide (PubChem CID 114808350) has the molecular formula C7H14F3N3O2S2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide
PubChem CID114808350
Molecular FormulaC7H14F3N3O2S2
Molecular Weight293.34 g/mol
Exact Mass293.05
IUPAC Name3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S2/c1-5(3-6(11)16)13(2)17(14,15)12-4-7(8,9)10/h5,12H,3-4H2,1-2H3,(H2,11,16)
InChIKeyVZHRUWXXBSQVHK-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.38
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-[dimethylsulfamoyl(methyl)amino]butanethioamide
CID 63223961
methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate
CID 63223458
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]ethanimidamide
CID 104978543
N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978369
1-[3-aminopropyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropane
CID 114803760
3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
CID 114808305
3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
CID 63223597
N'-hydroxy-2,2-dimethyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]propanimidamide
CID 104873849
1-[2-aminoethyl(2,2,2-trifluoroethylsulfamoyl)amino]butane
CID 114812748
3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide
CID 63223551
2-hydroxy-1-methoxy-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 114809415

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide (CID 114808350) is 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide?
The InChIKey is VZHRUWXXBSQVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O2S2/c1-5(3-6(11)16)13(2)17(14,15)12-4-7(8,9)10/h5,12H,3-4H2,1-2H3,(H2,11,16).
What are the key properties of 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide?
3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide has a molecular weight of 293.34 g/mol, XLogP of 0.38, 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]butanethioamide is sourced from PubChem (CID 114808350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).