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

C9H17F3N2S — CID 115513947

IUPAC2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide
SMILESCCCN(CCCC(F)(F)F)CC(N)=S
InChIInChI=1S/C9H17F3N2S/c1-2-5-14(7-8(13)15)6-3-4-9(10,11)12/h2-7H2,1H3,(H2,13,15)
InChIKeyNLYAXTMMMQXBAZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds7

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

2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide (PubChem CID 115513947) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide
PubChem CID115513947
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide
SMILESCCCN(CCCC(F)(F)F)CC(N)=S
InChIInChI=1S/C9H17F3N2S/c1-2-5-14(7-8(13)15)6-3-4-9(10,11)12/h2-7H2,1H3,(H2,13,15)
InChIKeyNLYAXTMMMQXBAZ-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
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-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
The IUPAC name of 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide (CID 115513947) is 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide.
What is the SMILES notation for 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
The canonical SMILES for 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide is CCCN(CCCC(F)(F)F)CC(N)=S.
What is the InChIKey of 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
The InChIKey is NLYAXTMMMQXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-2-5-14(7-8(13)15)6-3-4-9(10,11)12/h2-7H2,1H3,(H2,13,15).
What are the key properties of 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide?
2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide has a molecular weight of 242.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(4,4,4-trifluorobutyl)amino]ethanethioamide is sourced from PubChem (CID 115513947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).