barbituric acid, 5-ethyl-5-(isopentylthiomethyl)-2-thio-, sodium salt

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Basic information

CAS: 66968-59-0
Standard SMILES: CCC1(CSCCC(C)C)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIKey: OPFMAEMCWVHANL-UHFFFAOYSA-M
Molecular formula: C12H19N2NaO2S2
Average molar mass: 310.4 g/mol
Monoisotopic mass: 310.07856448

Names & identifiers

Preferred name: barbituric acid, 5-ethyl-5-(isopentylthiomethyl)-2-thio-, sodium salt
IUPAC: sodium 5-ethyl-5-(3-methylbutylsulfanylmethyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione

Names & synonyms

Sodium 5-ethyl-5-(isopentylthiomethyl)-2-thiobarbiturate5-Ethyl-5-(isopentylthiomethyl)-2-thiobarbituric acid sodium saltBARBITURIC ACID, 5-ETHYL-5-(ISOPENTYLTHIOMETHYL)-2-THIO-, SODIUM SALT66968-59-0RefChem:320838

Database identifiers

CAS: 66968-59-0
PubChem CID: 23716003

Properties

Computed structural properties

Topological polar surface area: 105 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 364

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