Mls002667853
Basic information
- CAS
6947-25-7- Standard SMILES
Cc1nn(C)c(=S)[nH]c1=S- InChIKey
JMOCIOBHRJULFQ-UHFFFAOYSA-N- Molecular formula
- C5H7N3S2
- Average molar mass
- 173.3 g/mol
- Monoisotopic mass
- 173.00813958
Names & identifiers
- Preferred name
- Mls002667853
- IUPAC
- 2,6-dimethyl-1,2,4-triazine-3,5-dithione
- English name
- 2,6-Dimethyl-1,2,4-triazine-3,5(2H,4H)-dithione
- Molecular formula
- C5H7N3S2
- Molecular weight
- 173.26
Names & synonyms
6947-25-7MLS002667853DTXSID30393295RefChem:357182DTXCID20344155NSC569122,6-Dimethyl-1,2,4-triazine-3,5(2H,4H)-dithioneCHEMBL2130594JMOCIOBHRJULFQ-UHFFFAOYSA-NHMS3079A062,6-Dimethyl-3,5-dithioxo-2,3,4,5-tetrahydro-1,2,4-triazineNSC-56912
Show more names
1,2,4-Triazine-3,5(2H,4H)-dithione, 2,6-dimethyl-
SMR0015576102,6-Dimethyl-1,2,4-triazine-3,5(2H,4H)-dithione #
Database identifiers
- CAS
6947-25-7- PubChem CID
- 3523686
- DTXSID
DTXSID30393295- ChEMBL
CHEMBL2130594
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 163 · 163-164 °C
- Boiling point
- 221.1 · 221.1±23.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 5.45 · 5.45±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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