5-[(Ethylmercapto)methyl]-5-(2-methylallyl)barbituric acid
Basic information
- CAS
67051-14-3- Standard SMILES
C=C(C)CC1(CSCC)C(=O)NC(=O)NC1=O- InChIKey
JEODPNCTHPUZMA-UHFFFAOYSA-N- Molecular formula
- C11H16N2O3S
- Average molar mass
- 256.32 g/mol
- Monoisotopic mass
- 256.08816355
Names & identifiers
- Preferred name
- 5-[(Ethylmercapto)methyl]-5-(2-methylallyl)barbituric acid
- IUPAC
- 5-(ethylsulfanylmethyl)-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
Names & synonyms
5-[(Ethylmercapto)methyl]-5-(2-methylallyl)barbituric acidDTXSID408736395-[(Ethylsulfanyl)methyl]-5-(2-methylprop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
Database identifiers
- CAS
67051-14-3- PubChem CID
- 49284
- DTXSID
DTXSID40873639
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 359
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