3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide

C8H15F3N2OS — CID 103368824

IUPAC3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide
SMILESCC(CO)N(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-5(4-14)13(2)3-6(7(12)15)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,15)
InChIKeyQHMJOCDWGIGLCT-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.76
Rot. Bonds5

About 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide

3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide (PubChem CID 103368824) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide
PubChem CID103368824
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide
SMILESCC(CO)N(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-5(4-14)13(2)3-6(7(12)15)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,15)
InChIKeyQHMJOCDWGIGLCT-UHFFFAOYSA-N
XLogP0.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.76
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 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide (CID 103368824) is 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide is CC(CO)N(C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide?
The InChIKey is QHMJOCDWGIGLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-5(4-14)13(2)3-6(7(12)15)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,15).
What are the key properties of 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide has a molecular weight of 244.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).