N-(4-bromophenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]acetamide
Basic information
- CAS
313531-24-7- Standard SMILES
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Br)cc2)n1- InChIKey
ZQQJSEDQUKNVLO-UHFFFAOYSA-N- Molecular formula
- C16H14BrN3OS
- Average molar mass
- 376.3 g/mol
- Monoisotopic mass
- 375.0041
Names & identifiers
- Preferred name
- N-(4-bromophenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]acetamide
- IUPAC
- N-(4-bromophenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
- English name
- N-(4-bromophenyl)-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetamide
- Molecular formula
- C16H14BrN3OS
- Molecular weight
- 376.27
Names & synonyms
N-(4-bromophenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]acetamideN-(4-bromophenyl)-2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetamideCCG-25836STK870505AKOS000522941N-(4-bromophenyl)-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetamide313531-24-7EU-0050840ST50731746AG-205/09852054N-(4-bromophenyl)-2-((3-cyano-4,6-dimethylpyridin-2-yl)thio)acetamideN-(4-bromophenyl)-2-(3-cyano-4,6-dimethyl(2-pyridylthio))acetamide
Show more names
N-(4-BROMOPHENYL)-2-((3-CYANO-4,6-DIMETHYL-2-PYRIDINYL)THIO)ACETAMIDEAcetamide, N-(4-bromophenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-
Database identifiers
- CAS
313531-24-7- PubChem CID
- 978768
- EC Number
- 144-768-6
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Melting point
- 229 · 229-231 °C(Solv: ethanol (64-17-5))
- Boiling point
- 568.8 · 568.8±50.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 11.95 · 11.95±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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)
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Related reactions
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Compound notes
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