Basic information
- CAS
50309-49-4- Standard SMILES
Br.CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CSC(=N)N)C1=O- InChIKey
STTJKXFCOVTECQ-UHFFFAOYSA-N- Molecular formula
- C15H19BrN4O3S
- Average molar mass
- 415.3 g/mol
- Monoisotopic mass
- 414.03612
Names & identifiers
- Preferred name
- Barbituric acid, 1-((amidinothio)methyl)-5-ethyl-3-methyl-5-phenyl-, monohydrobromide
- IUPAC
- (5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl carbamimidothioate;hydrobromide
Names & synonyms
Barbituric acid, 1-((amidinothio)methyl)-5-ethyl-3-methyl-5-phenyl-, monohydrobromide50309-49-4RefChem:10774871-Methyl-3-(2-isothioureidomethyl)phenobarbital hydrobromide1-((Amidinothio)methyl)-5-ethyl-3-methyl-5-phenylbarbituric acid monohydrobromideDTXSID80964595(5-Ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl carbamimidothioate--hydrogen bromide (1/1)
Database identifiers
- CAS
50309-49-4- PubChem CID
- 39601
- DTXSID
DTXSID80964595
Properties
Computed structural properties
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 533
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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