Vitas-M small molecule compound
(2E)-2-{(1R,2R,5S)-2-[4-amino-3-(3,5-diphenyl-1H-pyrazol-1-yl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-ylidene}hydrazinecarbothioamide (non-preferred name)
Catalog ID
STK682826
SMILES NC(=S)N/N=C/1\C[C@H]([C@H]2O[C@@H]1OC2)n1nc(n(c1=S)N)n1nc(cc1c1ccccc1)c1ccccc1
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C24H23N9O2S2 MW 533.64 g/mol Purity >90% as per NMR
InChI
InChI=1S/C24H23N9O2S2/c25-22(36)28-27-17-12-19(20-13-34-21(17)35-20)33-24(37)31(26)23(30-33)32-18(15-9-5-2-6-10-15)11-16(29-32)14-7-3-1-4-8-14/h1-11,19-21H,12-13,26H2,(H3,25,28,36)/b27-17+/t19-,20+,21+/m1/s1InChIKey
PVVAXQAEUKPXFZ-SESRZCFFSA-NSynonyms
((E)((1R2R5S)2(4amino3(35diphenylpyrazol1yl)5sulfanylidene124triazol1yl)68dioxabicyclo(321)octan4ylidene)amino)thiourea
(2E)2((1R2R5S)2(4amino3(35diphenyl1Hpyrazol1yl)5thioxo45dihydro1H124triazol1yl)68dioxabicyclo(321)oct4ylidene)hydrazinecarbothioamide(nonpreferredname)
C1C(C2COC(C1=NNC(=S)N)O2)N3C(=S)N(C(=N3)N4C(=CC(=N4)C5=CC=CC=C5)C6=CC=CC=C6)N
InChI=1SC24H23N9O2S2c2522(36)2827171219(20133421(17)3520)3324(37)31(26)23(3033)3218(1595261015)1116(2932)147314814h1111921H121326H2(H3252836)b2717+t1920+21+m1s1
MFCD18246904
NC(=S)NN=C1C(C@H)((C@H)2O(C@@H)1OC2)n1nc(n(c1=S)N)n1nc(cc1c1ccccc1)c1ccccc1
ZINC000100151849
ZINC102781241
Check stock
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Check stock on Vitas-MAvailable files
Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.