4-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide
Basic information
- CAS
497060-71-6- Standard SMILES
O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1- InChIKey
SHKURZAEHROCEF-UHFFFAOYSA-N- Molecular formula
- C13H14ClN3O2S
- Average molar mass
- 311.79 g/mol
- Monoisotopic mass
- 311.0495256
Names & identifiers
- Preferred name
- 4-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide
- IUPAC
- 4-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide
- English name
- 1-(4-Chlorobenzoyl)-3-(4-formylpiperazinyl)thiourea
- Molecular formula
- C13H14ClN3O2S
- Molecular weight
- 311.79
Names & synonyms
497060-71-64-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide1-(4-Chlorobenzoyl)-3-(4-formylpiperazinyl)thioureaMFCD018596024-chloro-N-[(4-formyl-1-piperazinyl)carbothioyl]benzamide4-Chloro-N-(4-formylpiperazine-1-carbonothioyl)benzamideOprea1_408903MLS001147467CHEMBL1582889DTXSID901333558HMS2986P07SBB061852
Show more names
Benzamide, 4-chloro-N-[(4-formyl-1-piperazinyl)thioxomethyl]-
AKOS005109540MS-8001FC168880SMR000673128AO-990/15068161F075184(4-chlorophenyl)-N-[(4-formylpiperazinyl)thioxomethyl]carboxamide
Database identifiers
- CAS
497060-71-6- PubChem CID
- 820504
- DTXSID
DTXSID901333558- ChEMBL
CHEMBL1582889
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 378
Experimental & physicochemical properties
Solubility44.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- HS Code
- 2933599590 · 2933599590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933599590
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Related reactions
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Compound notes
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