4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide

C6H12F3N3O2S2 — CID 114808298

IUPAC4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c7-6(8,9)4-12-16(13,14)11-3-1-2-5(10)15/h11-12H,1-4H2,(H2,10,15)
InChIKeyNPWJFEFGRPNTGU-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.04
Rot. Bonds7

About 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide

4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide (PubChem CID 114808298) has the molecular formula C6H12F3N3O2S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
PubChem CID114808298
Molecular FormulaC6H12F3N3O2S2
Molecular Weight279.31 g/mol
Exact Mass279.03
IUPAC Name4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S2/c7-6(8,9)4-12-16(13,14)11-3-1-2-5(10)15/h11-12H,1-4H2,(H2,10,15)
InChIKeyNPWJFEFGRPNTGU-UHFFFAOYSA-N
XLogP0.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(Difluoromethylsulfonylamino)propanethioamide
CID 62666525
4-(Difluoromethylsulfonylamino)butanethioamide
CID 62667364
5-(Difluoromethylsulfonylamino)pentanethioamide
CID 64418724
2-(3,3,3-Trifluoropropylsulfamoyl)butanethioamide
CID 65565805
2-(2,2,2-Trifluoroethylsulfamoyl)butanethioamide
CID 65566560
4-(4,4,4-Trifluorobutylsulfonylamino)butanethioamide
CID 83060114
1,1,1-Trifluoro-4-(sulfamoylamino)butane
CID 112695708
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
CID 113637077
N'-(2,2,2-trifluoroethylsulfamoyl)butane-1,4-diamine
CID 114803954
2-(2,2,2-Trifluoroethylsulfamoylamino)ethanethioamide
CID 114808100
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 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide (CID 114808298) is 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide is NC(=S)CCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The InChIKey is NPWJFEFGRPNTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2S2/c7-6(8,9)4-12-16(13,14)11-3-1-2-5(10)15/h11-12H,1-4H2,(H2,10,15).
What are the key properties of 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide has a molecular weight of 279.31 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide is sourced from PubChem (CID 114808298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).