3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid

C7H11F3N2O2S — CID 23326898

IUPAC3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid
SMILESCNC(=S)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-11-6(15)12(2)3-4(5(13)14)7(8,9)10/h4H,3H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyURPGAZZOWPLTOU-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.69
Rot. Bonds3

About 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid (PubChem CID 23326898) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid
PubChem CID23326898
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC Name3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid
SMILESCNC(=S)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-11-6(15)12(2)3-4(5(13)14)7(8,9)10/h4H,3H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyURPGAZZOWPLTOU-UHFFFAOYSA-N
XLogP0.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
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(methylcarbamothioyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid (CID 23326898) is 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid is CNC(=S)N(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid?
The InChIKey is URPGAZZOWPLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c1-11-6(15)12(2)3-4(5(13)14)7(8,9)10/h4H,3H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid is sourced from PubChem (CID 23326898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).