Basic information
- CAS
132121-93-8- Standard SMILES
C/C(=N\NC(N)=S)c1ccccc1- InChIKey
JMULZUQMMLAALR-YRNVUSSQSA-N- Molecular formula
- C9H11N3S
- Average molar mass
- 193.27 g/mol
- Monoisotopic mass
- 193.06736854
Names & identifiers
- Preferred name
- 2-(1-Phenylethylidene)Hydrazinecarbothioamide
- IUPAC
- [(E)-1-phenylethylideneamino]thiourea
Names & synonyms
2-(1-phenylethylidene)hydrazinecarbothioamide132121-93-8Hydrazinecarbothioamide, 2-(1-phenylethylidene)-NSC-713JR8A8DUN5ZRefChem:1060680Acetophenone thiosemicarbazone2302-93-4Acetophenone, thiosemicarbazone[(E)-(1-phenylethylidene)amino]thiourea[(E)-1-phenylethylideneamino]thiourea1-phenylethanone thiosemicarbazone
Show more names
1903800-28-1[(1-phenylethylidene)amino]thiourea(2E)-2-(1-phenylethylidene)hydrazinecarbothioamidephenyl(methyl)thiosemicarbazoneSEMICARBAZIDE, 1-(alpha-METHYLBENZYLIDENE)-3-THIO-MFCD000221522-[(E)-1-phenylethylidene]-1-hydrazinecarbothioamide1-(.alpha.-Methylbenzylidene)thiosemicarbizide
Database identifiers
- CAS
132121-93-8、2302-93-4- PubChem CID
- 5776548
- ChEMBL
CHEMBL74689- UNII
- JR8A8DUN5Z
- EC Number
- 176-777-6
- Nikkaji
- J36.467C
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
Solubility17.1 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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