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

C6H12F3N3O2S2 — CID 114808121

IUPAC2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
SMILESCCC(NS(=O)(=O)NCC(F)(F)F)C(N)=S
InChIInChI=1S/C6H12F3N3O2S2/c1-2-4(5(10)15)12-16(13,14)11-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15)
InChIKeyJBBIPQZUPOBDPK-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.04
Rot. Bonds6

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

2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide (PubChem CID 114808121) has the molecular formula C6H12F3N3O2S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
PubChem CID114808121
Molecular FormulaC6H12F3N3O2S2
Molecular Weight279.31 g/mol
Exact Mass279.03
IUPAC Name2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
SMILESCCC(NS(=O)(=O)NCC(F)(F)F)C(N)=S
InChIInChI=1S/C6H12F3N3O2S2/c1-2-4(5(10)15)12-16(13,14)11-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15)
InChIKeyJBBIPQZUPOBDPK-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)pentanethioamide
CID 61122650
2-(Difluoromethylsulfonylamino)propanethioamide
CID 61123041
2-(Difluoromethylsulfonylamino)butanethioamide
CID 61124243
3-(Difluoromethylsulfonylamino)butanethioamide
CID 62094789
N-(2-aminobutyl)-1,1,1-trifluoromethanesulfonamide
CID 63732648
2-(Difluoromethylsulfonylamino)-3-methylbutanethioamide
CID 64421518
N-(1-aminobutan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 65193737
2-(4,4,4-Trifluorobutylsulfonylamino)propanethioamide
CID 83058220
2-(4,4,4-Trifluorobutylsulfonylamino)butanethioamide
CID 83058364
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
CID 113637077
2-N-(2,2,2-trifluoroethylsulfamoyl)butane-1,2-diamine
CID 114803679
2-(2,2,2-Trifluoroethylsulfamoylamino)ethanethioamide
CID 114808100

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide (CID 114808121) is 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide is CCC(NS(=O)(=O)NCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
The InChIKey is JBBIPQZUPOBDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2S2/c1-2-4(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 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide?
2-(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 2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide is sourced from PubChem (CID 114808121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).