Piperonal, thiosemicarbazone
Basic information
- CAS
5351-85-9- Standard SMILES
NC(=S)N/N=C/c1ccc2c(c1)OCO2- InChIKey
XPZMHSMUMPMPMD-NYYWCZLTSA-N- Molecular formula
- C9H9N3O2S
- Average molar mass
- 223.25 g/mol
- Monoisotopic mass
- 223.04154771
Overview
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Names & identifiers
- Preferred name
- Piperonal, thiosemicarbazone
- IUPAC
- [(E)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
- English name
- Piperonal thiosemicarbazone
- Molecular formula
- C9H9N3O2S
- Molecular weight
- 223.25
Names & synonyms
Piperonal, thiosemicarbazone5351-85-9PiperonalthiosemicarbazonePiperonal thiosemicarbazone[(E)-1,3-benzodioxol-5-ylmethylideneamino]thiourea2-(Benzo[d][1,3]dioxol-5-ylmethylene)hydrazine-1-carbothioamide2-[(2H-1,3-Benzodioxol-5-yl)methylidene]hydrazine-1-carbothioamideNSC727CHEMBL3633873HMS544N22NSC-727XPZMHSMUMPMPMD-NYYWCZLTSA-N
Show more names
Nsc 727Ai3-22896Brn 0227406AKOS B004104Einecs 226-330-71,3-benzodioxole-5-carboxaldehyde,thiosemicarbazone(1,3-benzodioxol-5-ylformaldehyde) thiosemicarbazone2-[(1,3-Benzodioxol-5-yl)methylene]hydrazinecarbothioamideHydrazinecarbothioamide, 2- (1,3-benzodioxol-5-ylmethylene)-
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinecarbothioamideCCG-55697STK011521AKOS000304363SDCCGSBI-0660669.P001CS-0364741NS00032780ST50181697
Database identifiers
- CAS
5351-85-9- PubChem CID
- 6436742
- ChEMBL
CHEMBL3633873- EC Number
- 226-330-7
- Nikkaji
- J217.919I
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
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Related reactions
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Compound notes
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