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

C7H14F3N3O2S2 — CID 114808205

IUPAC3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S2/c1-2-13(4-3-6(11)16)17(14,15)12-5-7(8,9)10/h12H,2-5H2,1H3,(H2,11,16)
InChIKeyRLBGWEAJUVRJTI-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.38
Rot. Bonds7

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

3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (PubChem CID 114808205) has the molecular formula C7H14F3N3O2S2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
PubChem CID114808205
Molecular FormulaC7H14F3N3O2S2
Molecular Weight293.34 g/mol
Exact Mass293.05
IUPAC Name3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S2/c1-2-13(4-3-6(11)16)17(14,15)12-5-7(8,9)10/h12H,2-5H2,1H3,(H2,11,16)
InChIKeyRLBGWEAJUVRJTI-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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-[Difluoromethylsulfonyl(methyl)amino]propanethioamide
CID 28607028
3-[Difluoromethylsulfonyl(ethyl)amino]-2-methylpropanethioamide
CID 61574906
3-[Difluoromethylsulfonyl(ethyl)amino]propanethioamide
CID 61576256
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanethioamide
CID 61585120
3-[Propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 113637084
2-[Propyl(2,2,2-trifluoroethylsulfamoyl)amino]ethanethioamide
CID 113637087
1-Amino-3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 114803428
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808069
3-[Ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-2-methylpropanethioamide
CID 114808199
2-Methyl-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808212
3-[Cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808225
3-[2-Methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
CID 114808231

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (CID 114808205) is 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is CCN(CCC(N)=S)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The InChIKey is RLBGWEAJUVRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O2S2/c1-2-13(4-3-6(11)16)17(14,15)12-5-7(8,9)10/h12H,2-5H2,1H3,(H2,11,16).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide has a molecular weight of 293.34 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is sourced from PubChem (CID 114808205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).