3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide

C6H12F3N3O2S2 — CID 114808264

IUPAC3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c1-4(2-5(10)15)12-16(13,14)11-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15)
InChIKeyBIQYGPMBSIJASK-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.04
Rot. Bonds6

About 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide

3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide (PubChem CID 114808264) has the molecular formula C6H12F3N3O2S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
PubChem CID114808264
Molecular FormulaC6H12F3N3O2S2
Molecular Weight279.31 g/mol
Exact Mass279.03
IUPAC Name3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c1-4(2-5(10)15)12-16(13,14)11-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15)
InChIKeyBIQYGPMBSIJASK-UHFFFAOYSA-N
XLogP0.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
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-(Difluoromethylsulfonylamino)butanethioamide
CID 61124243
3-(Difluoromethylsulfonylamino)butanethioamide
CID 62094789
3-(Difluoromethylsulfonylamino)pentanethioamide
CID 62652559
N-(3-aminobutyl)-1,1,1-trifluoromethanesulfonamide
CID 63251232
3-(4,4,4-Trifluorobutylsulfonylamino)butanethioamide
CID 83059977
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
CID 113637077
3-N-(2,2,2-trifluoroethylsulfamoyl)butane-1,3-diamine
CID 114803925
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide (CID 114808264) is 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide is CC(CC(N)=S)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The InChIKey is BIQYGPMBSIJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2S2/c1-4(2-5(10)15)12-16(13,14)11-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide has a molecular weight of 279.31 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide is sourced from PubChem (CID 114808264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).