Propanedioic acid,1,3-bis[2-methyl-2-(phenylthioxomethyl)hydrazide] (488832-69-5)

The Elesclomol, with the CAS registry number 488832-69-5, is also known as Propanedioicacid, bis[2-methyl-2-(phenylthioxomethyl)hydrazide]. It belongs to the product category of APIs. This chemical's molecular formula is C₁₉H₂₀N₄O₂S₂ and molecular weight is 400.52. What's more, its IUPAC name is 1-N',3-N'-bis(Benzenecarbonothioyl)-1-N',3-N'-dimethylpropanedihydrazide and systematic name is called N'1,N'3-Dimethyl-N'1,N'3-bis(phenylcarbothioyl)propanedihydrazide. This chemical's classification code is Administered in combination with taxanes for the treatment of solid-tumor cancer, non-small cell lung cancer, melanoma, sarcoma.

Physical properties about Elesclomol are: (1) ACD/LogP: 1.98; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.97; (4) ACD/LogD (pH 7.4): 1.54; (5) ACD/BCF (pH 5.5): 18.25; (6) ACD/BCF (pH 7.4): 6.83; (7) ACD/KOC (pH 5.5): 276.54; (8) ACD/KOC (pH 7.4): 103.44; (9) #H bond acceptors: 6; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 111.28 Å²; (13) Index of Refraction: 1.667; (14) Molar Refractivity: 113.62 cm³; (15) Molar Volume: 305 cm³; (16) Surface Tension: 66.9 dyne/cm; (17) Density: 1.313 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(N(NC(=O)CC(=O)NN(C(=S)c1ccccc1)C)C)c2ccccc2
(2) InChI: InChI=1/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)
(3) InChIKey: BKJIXTWSNXCKJH-UHFFFAOYAT