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

C7H13F3N2O2S2 — CID 83058220

IUPAC2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
SMILESCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C7H13F3N2O2S2/c1-5(6(11)15)12-16(13,14)4-2-3-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,15)
InChIKeyNCDFRYIPZHYEAT-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.92
Rot. Bonds6

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

2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide (PubChem CID 83058220) has the molecular formula C7H13F3N2O2S2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
PubChem CID83058220
Molecular FormulaC7H13F3N2O2S2
Molecular Weight278.32 g/mol
Exact Mass278.04
IUPAC Name2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
SMILESCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C7H13F3N2O2S2/c1-5(6(11)15)12-16(13,14)4-2-3-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,15)
InChIKeyNCDFRYIPZHYEAT-UHFFFAOYSA-N
XLogP0.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.92
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-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide (CID 83058220) is 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide is CC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
The InChIKey is NCDFRYIPZHYEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2S2/c1-5(6(11)15)12-16(13,14)4-2-3-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,15).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide?
2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide has a molecular weight of 278.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide is sourced from PubChem (CID 83058220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).