Basic information
- CAS
329078-52-6- Standard SMILES
CCOc1ccc(NC(=O)C(=S)NCc2ccccc2)cc1- InChIKey
URQDJWHMJCYDLV-UHFFFAOYSA-N- Molecular formula
- C17H18N2O2S
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.10889899
Names & identifiers
- Preferred name
- 1-(benzylcarbamothioyl)-N-(4-ethoxyphenyl)formamide
- IUPAC
- 2-(benzylamino)-N-(4-ethoxyphenyl)-2-sulfanylideneacetamide
- English name
- 2-(benzylamino)-N-(4-ethoxyphenyl)-2-thioxoacetamide
- Molecular formula
- C17H18N2O2S
- Molecular weight
- 314.4
Names & synonyms
1-(benzylcarbamothioyl)-N-(4-ethoxyphenyl)formamide329078-52-62-(benzylamino)-N-(4-ethoxyphenyl)-2-sulfanylideneacetamideOprea1_7768422-(benzylamino)-N-(4-ethoxyphenyl)-2-thioxoacetamideAKOS003951424JS-0023ST018981N-(4-ethoxyphenyl)-2-[benzylamino]-2-thioxoacetamide2-BENZYLAMINO-N-(4-ETHOXY-PHENYL)-2-THIOXO-ACETAMIDEAcetamide, N-(4-ethoxyphenyl)-2-[(phenylmethyl)amino]-2-thioxo-
Database identifiers
- CAS
329078-52-6- PubChem CID
- 670569
- EC Number
- 150-448-7
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Density
- 1.237 · 1.237±0.06 g/cm3(Predicted)
- pka
- 10.15 · 10.15±0.70(Predicted)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, 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. 4 (100%)
Chemistry & industry
Suppliers5 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
BIONET-INTER[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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