3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide

C8H15F3N2S — CID 64555046

IUPAC3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)CCC(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-2-13(5-3-7(12)14)6-4-8(9,10)11/h2-6H2,1H3,(H2,12,14)
InChIKeySTYKLZRTCOXCTG-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.94
Rot. Bonds6

About 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide

3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide (PubChem CID 64555046) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide
PubChem CID64555046
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)CCC(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-2-13(5-3-7(12)14)6-4-8(9,10)11/h2-6H2,1H3,(H2,12,14)
InChIKeySTYKLZRTCOXCTG-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 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide (CID 64555046) is 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide is CCN(CCC(N)=S)CCC(F)(F)F.
What is the InChIKey of 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide?
The InChIKey is STYKLZRTCOXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-2-13(5-3-7(12)14)6-4-8(9,10)11/h2-6H2,1H3,(H2,12,14).
What are the key properties of 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide?
3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide 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 3-[ethyl(3,3,3-trifluoropropyl)amino]propanethioamide is sourced from PubChem (CID 64555046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).