Basic information
- CAS
54086-51-0- Standard SMILES
CCOP(=O)(OCC)C(C#N)C(=S)Nc1ccccc1- InChIKey
QJBIXMZJZAUUNG-UHFFFAOYSA-N- Molecular formula
- C13H17N2O3PS
- Average molar mass
- 312.33 g/mol
- Monoisotopic mass
- 312.06975058
Names & identifiers
- Preferred name
- Phosphonic acid, [1-cyano-2-(phenylamino)-2-thioxoethyl]-, diethyl ester
- IUPAC
- 2-cyano-2-diethoxyphosphoryl-N-phenylethanethioamide
Names & synonyms
54086-51-0Phosphonic acid, [1-cyano-2-(phenylamino)-2-thioxoethyl]-, diethyl esterDTXSID60394831SR-01000031061SR-01000031061-1Diethyl (2-anilino-1-cyano-2-sulfanylideneethyl)phosphonate
Database identifiers
- CAS
54086-51-0- PubChem CID
- 3666331
- DTXSID
DTXSID60394831
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 405
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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