4-(3,4-Xylyl)-3-thiosemicarbazide
Basic information
- CAS
6610-33-9- Standard SMILES
Cc1ccc(NC(=S)NN)cc1C- InChIKey
SQBHNOLKPPEJFA-UHFFFAOYSA-N- Molecular formula
- C9H13N3S
- Average molar mass
- 195.29 g/mol
- Monoisotopic mass
- 195.0830186
Names & identifiers
- Preferred name
- 4-(3,4-Xylyl)-3-thiosemicarbazide
- IUPAC
- 1-amino-3-(3,4-dimethylphenyl)thiourea
- English name
- N-(3,4-DIMETHYLPHENYL)HYDRAZINECARBOTHIOAMIDE
- Molecular formula
- C9H13N3S
- Molecular weight
- 195.28
Names & synonyms
4-(3,4-XYLYL)-3-THIOSEMICARBAZIDERefChem:512876653-782-6n-(3,4-dimethylphenyl)hydrazinecarbothioamide6610-33-93-amino-1-(3,4-dimethylphenyl)thiourea1-amino-3-(3,4-dimethylphenyl)thioureaMFCD00025141NSC158355Oprea1_429830SCHEMBL14090391DTXSID10354445
Show more names
4-(3',4'-dimethylphenyl)-3-thiosemicarbazideHydrazinecarbothioamide, N-(3,4-dimethylphenyl)-
STL164011AKOS000116097BS-4077NSC-158355SY1316981-amino-3-(3,4-dimethylphenyl)isothioureaCS-0219301EN300-03641
Database identifiers
- CAS
6610-33-9- PubChem CID
- 773786
- DTXSID
DTXSID10354445- EC Number
- 653-782-6
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Melting point
- 119 °C · 119 °C
- Boiling point
- 320.2 · 320.2±52.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 10.41 · 10.41±0.70(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
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
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.4%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Suppliers
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Related reactions
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Compound notes
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