6-(4-Isopropylphenyl)-1,2,5,6-tetrahydro-1,2,4,5-tetraazine-3-thiol
Basic information
- CAS
540771-44-6- Standard SMILES
CC(C)c1ccc(C2NNC(=S)NN2)cc1- InChIKey
GABGYWFQMDODJS-UHFFFAOYSA-N- Molecular formula
- C11H16N4S
- Average molar mass
- 236.34 g/mol
- Monoisotopic mass
- 236.1095677
Names & identifiers
- Preferred name
- 6-(4-Isopropylphenyl)-1,2,5,6-tetrahydro-1,2,4,5-tetraazine-3-thiol
- IUPAC
- 6-(4-propan-2-ylphenyl)-1,2,4,5-tetrazinane-3-thione
- English name
- 6-(4-Isopropylphenyl)-1,2,5,6-tetrahydro-1,2,4,5-tetraazine-3-thiol
- Molecular formula
- C11H16N4S
- Molecular weight
- 236.34
Names & synonyms
AKOS0163556066-(4-ISOPROPYLPHENYL)-1,2,5,6-TETRAHYDRO-1,2,4,5-TETRAAZINE-3-THIOL1,2,4,5-Tetrazine-3(2H)-thione, tetrahydro-6-[4-(1-methylethyl)phenyl]-
Database identifiers
- CAS
540771-44-6- PubChem CID
- 3608399
- EC Number
- 122-553-8
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 80.2 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Boiling point
- 338.066 · 338.066±52.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.241 · 1.241±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.626 · 10.626±0.40(predicted)
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Compound notes
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