2-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl thiocyanate
Basic information
- CAS
7597-79-7- Standard SMILES
N#CSCC(=O)c1c[nH]c(=O)[nH]c1=O- InChIKey
IJGWVCBCRLDAOV-UHFFFAOYSA-N- Molecular formula
- C7H5N3O3S
- Average molar mass
- 211.2 g/mol
- Monoisotopic mass
- 211.0051622
Names & identifiers
- Preferred name
- 2-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl thiocyanate
- IUPAC
- [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl] thiocyanate
Names & synonyms
NSC423367597-79-7DTXSID60285573NSC-423362-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl thiocyanate
Database identifiers
- CAS
7597-79-7- PubChem CID
- 238133
- DTXSID
DTXSID60285573
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 379
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Compound notes
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