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

C8H15F3N2S — CID 103368494

IUPAC3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide
SMILESCC(C)N(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-5(2)13(3)4-6(7(12)14)8(9,10)11/h5-6H,4H2,1-3H3,(H2,12,14)
InChIKeyXFFKIVFOCGZSOY-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.79
Rot. Bonds4

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

3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide (PubChem CID 103368494) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide
PubChem CID103368494
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide
SMILESCC(C)N(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-5(2)13(3)4-6(7(12)14)8(9,10)11/h5-6H,4H2,1-3H3,(H2,12,14)
InChIKeyXFFKIVFOCGZSOY-UHFFFAOYSA-N
XLogP1.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.79
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 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide (CID 103368494) is 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide is CC(C)N(C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide?
The InChIKey is XFFKIVFOCGZSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-5(2)13(3)4-6(7(12)14)8(9,10)11/h5-6H,4H2,1-3H3,(H2,12,14).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide has a molecular weight of 228.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(propan-2-yl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).