Basic information
- CAS
519056-57-6- Standard SMILES
O=C(O)CCNC(=S)Nc1ccccc1C(F)(F)F- InChIKey
XYMHGKUYYQCCBV-UHFFFAOYSA-N- Molecular formula
- C11H11F3N2O2S
- Average molar mass
- 292.28 g/mol
- Monoisotopic mass
- 292.04933325
Names & identifiers
- Preferred name
- 3-({[2-(Trifluoromethyl)anilino]carbothioyl}amino)propanoic acid
- IUPAC
- 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid
- English name
- 3-([[2-(Trifluoromethyl)anilino]carbothioyl]amino)propanoic acid
- Molecular formula
- C11H11F3N2O2S
- Molecular weight
- 292.28
Names & synonyms
519056-57-63-({[2-(trifluoromethyl)anilino]carbothioyl}amino)propanoic acid3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid3-([[2-(TRIFLUOROMETHYL)ANILINO]CARBOTHIOYL]AMINO)PROPANOIC ACIDMaybridge1_007054HMS561I14DTXSID20369646MFCD00125471DB-071452N-{[2-(Trifluoromethyl)phenyl]carbamothioyl}-beta-alanineβ-Alanine, N-[thioxo[[2-(trifluoromethyl)phenyl]amino]methyl]-
Database identifiers
- CAS
519056-57-6- PubChem CID
- 2730331
- DTXSID
DTXSID20369646
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 124 °C · 124 °C
- Boiling point
- 393.8 · 393.8±52.0 °C(Predicted)
- Density
- 1.458 · 1.458±0.06 g/cm3(Predicted)
- pka
- 4.31 · 4.31±0.10(Predicted)
Chemistry & industry
Suppliers4 total
MAYBR-INT—
深圳爱拓化学有限公司0755- 33239182 · [email protected]
Service Chemical Inc.[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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