4-Isothiocyanato-2,6-dimethylpyrimidine
Basic information
- CAS
928714-57-2- Standard SMILES
Cc1cc(N=C=S)nc(C)n1- InChIKey
HRBDAZQLIITXPD-UHFFFAOYSA-N- Molecular formula
- C7H7N3S
- Average molar mass
- 165.22 g/mol
- Monoisotopic mass
- 165.03606841
Names & identifiers
- Preferred name
- 4-Isothiocyanato-2,6-dimethylpyrimidine
- IUPAC
- 4-isothiocyanato-2,6-dimethylpyrimidine
- English name
- 4-isothiocyanato-2,6-dimethylpyrimidine
- Molecular formula
- C7H7N3S
- Molecular weight
- 165.22
Names & synonyms
4-isothiocyanato-2,6-dimethylpyrimidine928714-57-2DTXSID00589789MFCD08753325AKOS000284026SY328485Pyrimidine, 4-isothiocyanato-2,6-dimethyl-4-isothiocyanato-2,6-dimethylpyrimidine ISO 9001：2015 REACH
Database identifiers
- CAS
928714-57-2- PubChem CID
- 17606382
- DTXSID
DTXSID00589789
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 70.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 289.3 · 289.3±28.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 1.15 · 1.15±0.41(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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