2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide

C8H15F3N2O2S2 — CID 83057911

IUPAC2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H15F3N2O2S2/c1-6(7(12)16)5-13-17(14,15)4-2-3-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16)
InChIKeyAHXHBIYMIRJMMA-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.17
Rot. Bonds7

About 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide

2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide (PubChem CID 83057911) has the molecular formula C8H15F3N2O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
PubChem CID83057911
Molecular FormulaC8H15F3N2O2S2
Molecular Weight292.35 g/mol
Exact Mass292.05
IUPAC Name2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H15F3N2O2S2/c1-6(7(12)16)5-13-17(14,15)4-2-3-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16)
InChIKeyAHXHBIYMIRJMMA-UHFFFAOYSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
The IUPAC name of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide (CID 83057911) is 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
The canonical SMILES for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide is CC(CNS(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
The InChIKey is AHXHBIYMIRJMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S2/c1-6(7(12)16)5-13-17(14,15)4-2-3-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16).
What are the key properties of 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide has a molecular weight of 292.35 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanethioamide is sourced from PubChem (CID 83057911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).