Ethyl 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]benzoate
Basic information
- CAS
957485-69-7- Standard SMILES
CCOC(=O)c1ccc(NC(=S)Nc2c(C)nn(CC)c2C)cc1- InChIKey
VQGBAGKHXYPJAH-UHFFFAOYSA-N- Molecular formula
- C17H22N4O2S
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.14634713
Names & identifiers
- Preferred name
- Ethyl 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]benzoate
- IUPAC
- ethyl 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]benzoate
Names & synonyms
957485-69-7ethyl 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]benzoateethyl 4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamothioyl]amino}benzoateEthyl 4-[[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]thioxomethyl]amino]benzoateethyl 4-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]carbonothioyl}amino)benzoateDTXSID001132074STK456424AKOS003309996ST50851495SR-01000277885SR-01000277885-1ethyl 4-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]thioxomethyl}amino)benzoate
Database identifiers
- CAS
957485-69-7- PubChem CID
- 971086
- DTXSID
DTXSID001132074
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 440
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Compound notes
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