Basic information
- CAS
27042-79-1- Standard SMILES
Cn1c(=O)c2c(nc(CN=C=S)n2Cc2ccccc2)n(C)c1=O- InChIKey
ONUOBAZZFRTFOM-UHFFFAOYSA-N- Molecular formula
- C16H15N5O2S
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.09464591
Names & identifiers
- Preferred name
- 7-Benzyl-8-(isothiocyanatomethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
- IUPAC
- 7-benzyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
Names & synonyms
27042-79-17-benzyl-8-(isothiocyanatomethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneNSC137469DTXSID10300528NSC-137469
Database identifiers
- CAS
27042-79-1- PubChem CID
- 283157
- DTXSID
DTXSID10300528
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 559
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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