Vitas-M small molecule compound
(2Z)-2-{(1S,2S,5R)-2-[5-thioxo-4-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-ylidene}hydrazinecarbothioamide (non-preferred name)
Catalog ID
STK782398
SMILES NC(=S)N/N=C\1/C[C@@H]([C@@H]2O[C@H]1OC2)n1nnn(c1=S)c1c(C)cc(cc1C)C
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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 C17H21N7O2S2 MW 419.53 g/mol Purity >90% as per NMR
InChI
InChI=1S/C17H21N7O2S2/c1-8-4-9(2)14(10(3)5-8)24-17(28)23(21-22-24)12-6-11(19-20-16(18)27)15-25-7-13(12)26-15/h4-5,12-13,15H,6-7H2,1-3H3,(H3,18,20,27)/b19-11-/t12-,13+,15+/m0/s1InChIKey
CXYFULPYEICJMC-BECCWXCSSA-NSynonyms
((Z)((1S2S5R)2(5sulfanylidene4(246trimethylphenyl)tetrazol1yl)68dioxabicyclo(321)octan4ylidene)amino)thiourea
(2Z)2((1S2S5R)2(5thioxo4(246trimethylphenyl)45dihydro1Htetrazol1yl)68dioxabicyclo(321)oct4ylidene)hydrazinecarbothioamide(nonpreferredname)
CC1=CC(=C(C(=C1)C)N2C(=S)N(N=N2)C3CC(=NNC(=S)N)C4OCC3O4)C
InChI=1SC17H21N7O2S2c1849(2)14(10(3)58)2417(28)23(212224)12611(192016(18)27)1525713(12)2615h45121315H67H213H3(H3182027)b1911t1213+15+m0s1
MFCD13372230
NC(=S)NN=C1C(C@@H)((C@@H)2O(C@H)1OC2)n1nnn(c1=S)c1c(C)cc(cc1C)C
ZINC000012445129
ZINC59311853
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