3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
Basic information
- CAS
324769-67-7- Standard SMILES
Cc1c(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C- InChIKey
NEDBYDCHUXLCFH-UHFFFAOYSA-N- Molecular formula
- C19H24Cl3N5O2S
- Average molar mass
- 492.8 g/mol
- Monoisotopic mass
- 491.071629
Names & identifiers
- Preferred name
- 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
- IUPAC
- 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
- English name
- 3-methyl-N-(2,2,2-trichloro-1-(3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thioureido)ethyl)butanamide
- Molecular formula
- C19H24Cl3N5O2S
- Molecular weight
- 492.85
Names & synonyms
324769-67-73-methyl-N-(2,2,2-trichloro-1-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl]amino}ethyl)butanamide3-methyl-N-[2,2,2-trichloro-1-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]carbothioyl}amino)ethyl]butanamideSMR000235898MLS000722211CHEMBL1508053HMS2548G14AKOS0244008623-methyl-N-(2,2,2-trichloro-1-(3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thioureido)ethyl)butanamide3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamideF0095-1173Butanamide, 3-methyl-N-[2,2,2-trichloro-1-[[[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]thioxomethyl]amino]ethyl]-
Database identifiers
- CAS
324769-67-7- PubChem CID
- 3609780
- ChEMBL
CHEMBL1508053- EC Number
- 169-043-1
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 705
Physicochemical properties
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 9.86 · 9.86±0.20(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
H302 (100%): 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)
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%)
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Compound notes
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