Basic information
- CAS
3814-80-0- Standard SMILES
Cc1ncc(CO)c(C=NNC(N)=S)c1O- InChIKey
RCCWWRPNSFOWSO-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2S
- Average molar mass
- 240.28 g/mol
- Monoisotopic mass
- 240.06809681
Names & identifiers
- Preferred name
- Pyridoxal monothiosemicarbazone
- IUPAC
- [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
Names & synonyms
3814-80-0Pyridoxal monothiosemicarbazoneSCHEMBL31623828DTXSID0013036893-hydroxy-5-hydroxymethyl-4-formyl-2-picoline thiosemicarbazone2-{[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}hydrazine-1-carbothioamide
Database identifiers
- CAS
3814-80-0- PubChem CID
- 3000650
- DTXSID
DTXSID001303689
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 274
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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