Basic information
- CAS
4714-69-6- Standard SMILES
CN(C)c1ccc(C(N)=S)cc1- InChIKey
VBQDGXAMTXINAS-UHFFFAOYSA-N- Molecular formula
- C9H12N2S
- Average molar mass
- 180.27 g/mol
- Monoisotopic mass
- 180.07211956
Names & identifiers
- Preferred name
- 4-(Dimethylamino)benzenecarbothioamide
- IUPAC
- 4-(dimethylamino)benzenecarbothioamide
- English name
- 4-Dimethylamino-thiobenzamide
- Molecular formula
- C9H12N2S
- Molecular weight
- 180.27
Names & synonyms
4-(dimethylamino)benzenecarbothioamideRefChem:515964696-649-84714-69-64-Dimethylamino-thiobenzamide4-Dimethylaminothiobenzamide4-(dimethylamino)benzene-1-carbothioamide4-(dimethylamino)thiobenzamideBenzenecarbothioamide, 4-(dimethylamino)-MFCD03426573p-Dimethylaminobenzothiamidep-dimethylaminothiobenzamide
Show more names
4-(dimethylamino)benzothioamideBenzamide,p-(dimethylamino)thio-Benzenecarbothioamide,4-(dimethylamino)-4-N,N-Dimethylaminobenzenecarbothioamide
4-dimethylamino benzothioamidep-(Dimethylamino)thiobenzamideSCHEMBL4051722DTXSID50197050VBQDGXAMTXINAS-UHFFFAOYSA-NSBB089712AKOS000218451NCGC00329376-01
Database identifiers
- CAS
4714-69-6- PubChem CID
- 816768
- DTXSID
DTXSID50197050- EC Number
- 696-649-8
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 241 · 241-245℃
- Boiling point
- 314.6 · 314.6±44.0 °C(Predicted)
- Density
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.34 · 13.34±0.29(Predicted)
- Water Solubility
- Soluble in water.
- Sensitive
- Air Sensitive
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-(Dimethylamino)thiobenzamide is used as pharmaceutical intermediate.
Suppliers8 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…