chempirical

Elesclomol

C19H20N4O2S2CAS 488832-69-5400.52 g/mol

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NNHOONHNSS
Hydrazone

Properties

Molecular formula
C19H20N4O2S2
Molar mass
400.52 g/mol
Exact mass
400.1028 Da
logP
3.73Crippen estimate
Polar surface area
71.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6

Identifiers

CAS number
488832-69-5
SMILES
CN(N=C(O)CC(O)=NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIKey
BKJIXTWSNXCKJH-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)

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Names and synonyms

6 names
  • Propanedioic acid, 1,3-bis[2-methyl-2-(phenylthioxomethyl)hydrazide]
  • Propanedioic acid, bis[2-methyl-2-(phenylthioxomethyl)hydrazide]
  • NSC 174939
  • STA 4783
  • GSK 842879A
  • 1-N′,3-N′-Bis(benzenecarbonothioyl)-1-N′,3-N′-dimethylpropanedihydrazide

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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