2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide

C8H15F3N2S — CID 115513946

IUPAC2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide
SMILESCCN(CCCC(F)(F)F)CC(N)=S
InChIInChI=1S/C8H15F3N2S/c1-2-13(6-7(12)14)5-3-4-8(9,10)11/h2-6H2,1H3,(H2,12,14)
InChIKeyVNPIJYWICVBTKT-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.94
Rot. Bonds6

About 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide

2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide (PubChem CID 115513946) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide
PubChem CID115513946
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide
SMILESCCN(CCCC(F)(F)F)CC(N)=S
InChIInChI=1S/C8H15F3N2S/c1-2-13(6-7(12)14)5-3-4-8(9,10)11/h2-6H2,1H3,(H2,12,14)
InChIKeyVNPIJYWICVBTKT-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
The IUPAC name of 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide (CID 115513946) is 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide.
What is the SMILES notation for 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
The canonical SMILES for 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide is CCN(CCCC(F)(F)F)CC(N)=S.
What is the InChIKey of 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
The InChIKey is VNPIJYWICVBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-2-13(6-7(12)14)5-3-4-8(9,10)11/h2-6H2,1H3,(H2,12,14).
What are the key properties of 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide has a molecular weight of 228.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(4,4,4-trifluorobutyl)amino]ethanethioamide is sourced from PubChem (CID 115513946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).