4-Amino-2-benzylthio-5-nitrothiazole
Basic information
- CAS
845879-11-0- Standard SMILES
Nc1nc(SCc2ccccc2)sc1[N+](=O)[O-]- InChIKey
WISBWMOOHWHVCJ-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2S2
- Average molar mass
- 267.3 g/mol
Names & identifiers
- Preferred name
- 4-Amino-2-benzylthio-5-nitrothiazole
- IUPAC
- 2-benzylsulfanyl-5-nitro-1,3-thiazol-4-amine
- English name
- 4-Amino-2-benzylthio-5-nitrothiazole
- Molecular formula
- C10H9N3O2S2
- Molecular weight
- 267.33
Names & synonyms
4-Amino-2-benzylthio-5-nitrothiazole845879-11-02-(Benzylthio)-5-nitrothiazol-4-amine2-benzylsulfanyl-5-nitro-1,3-thiazol-4-amineMFCD019269932-benzylsulfanyl-5-nitro-thiazol-4-amine4-amino-2-(benzylsulfanyl)-5-nitro-1,3-thiazoleAI-067/315700442-(BENZYLSULFANYL)-5-NITRO-1,3-THIAZOL-4-AMINE4-Thiazolamine, 5-nitro-2-[(phenylmethyl)thio]-
Database identifiers
- CAS
845879-11-0
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 160 · 160-162°C
- Boiling point
- 497.2 · 497.2±55.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -1.19 · -1.19±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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