1,3-Benzodioxole-5-carbaldehyde thiosemicarbazone
Basic information
- CAS
5351-85-9- Standard SMILES
NC(=S)NN=Cc1ccc2c(c1)OCO2- InChIKey
XPZMHSMUMPMPMD-UHFFFAOYSA-N- Molecular formula
- C9H9N3O2S
- Average molar mass
- 223.25 g/mol
- Monoisotopic mass
- 223.04154771
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-5-carbaldehyde thiosemicarbazone
- IUPAC
- (1,3-benzodioxol-5-ylmethylideneamino)thiourea
- English name
- Piperonal thiosemicarbazone
- Molecular formula
- C9H9N3O2S
- Molecular weight
- 223.25
Names & synonyms
Maybridge1_0011882-(Benzo[d][1,3]dioxol-5-ylmethylene)hydrazine-1-carbothioamide2-[(2H-1,3-Benzodioxol-5-yl)methylidene]hydrazine-1-carbothioamide1,3-BENZODIOXOLE-5-CARBALDEHYDE THIOSEMICARBAZONEAKOS017263511Nsc 727Ai3-22896Brn 0227406AKOS B004104Einecs 226-330-7Piperonal thiosemicarbazone1,3-benzodioxole-5-carboxaldehyde,thiosemicarbazone
Show more names
(1,3-benzodioxol-5-ylformaldehyde) thiosemicarbazone2-[(1,3-Benzodioxol-5-yl)methylene]hydrazinecarbothioamideHydrazinecarbothioamide, 2- (1,3-benzodioxol-5-ylmethylene)-
Database identifiers
- CAS
5351-85-9- PubChem CID
- 721369
- DTXSID
DTXSID1063809
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- EPA Substance Registry System
- 2 · Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)- (5351-85-9)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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