Benzamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino]thioxomethyl]-
Basic information
- CAS
121087-84-1- Standard SMILES
Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1- InChIKey
OXVLEIAERHXYHU-UHFFFAOYSA-N- Molecular formula
- C14H14N4OS
- Average molar mass
- 286.35 g/mol
- Monoisotopic mass
- 286.08883226
Overview
N-[[(4,6-dimethyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]benzamide is a member of benzoic acids.
Names & identifiers
- Preferred name
- Benzamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino]thioxomethyl]-
- IUPAC
- N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide
- English name
- N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide
- Molecular formula
- C14H14N4OS
- Molecular weight
- 286.35
Names & synonyms
121087-84-1N-((4,6-Dimethylpyrimidin-2-yl)carbamothioyl)benzamideN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamideBenzamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino]thioxomethyl]-1-(4,6-Dimethylpyrimidin-2-yl)-3-benzoylthioureaMFCD00955294CHEMBL4659091-benzoyl-3-(4,6-dimethylpyrimidin-2-yl)thioureaMLS001163328N-benzoyl-N'-(4,6-dimethyl-2-pyrimidinyl)thioureaDTXSID10355371CHEBI:114229
Show more names
HMS2844G19BDBM50478586SBB062199AKOS004902399MS-7559FD169090SMR000497242CS-0338713
Database identifiers
- CAS
121087-84-1- PubChem CID
- 797908
- DTXSID
DTXSID10355371- ChEMBL
CHEMBL465909- ChEBI
CHEBI:114229
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 347
Experimental & physicochemical properties
Solubility5.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 181 · 181-183 °C
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- pka
- 7.54 · 7.54±0.70(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: N-[[(4,6-dimethyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]benzamide is a member of benzoic acids.
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Related reactions
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Compound notes
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