Vitas-M small molecule compound
(2Z)-2-{(1R,2R,5S)-2-[4-(3-methoxyphenyl)-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]oct-4-ylidene}hydrazinecarbothioamide (non-preferred name)
Catalog ID
STK774838
SMILES COc1cccc(c1)n1nnn(c1=S)[C@@H]1C/C(=N/NC(=S)N)/[C@@H]2O[C@H]1CO2
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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 C15H17N7O3S2 MW 407.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C15H17N7O3S2/c1-23-9-4-2-3-8(5-9)21-15(27)22(20-19-21)11-6-10(17-18-14(16)26)13-24-7-12(11)25-13/h2-5,11-13H,6-7H2,1H3,(H3,16,18,26)/b17-10-/t11-,12+,13+/m1/s1InChIKey
GQUKBEGEFBKXKJ-KWMALQJNSA-NSynonyms
((Z)((1R2R5S)2(4(3methoxyphenyl)5sulfanylidenetetrazol1yl)68dioxabicyclo(321)octan4ylidene)amino)thiourea
(2Z)2((1R2R5S)2(4(3methoxyphenyl)5thioxo45dihydro1Htetrazol1yl)68dioxabicyclo(321)oct4ylidene)hydrazinecarbothioamide(nonpreferredname)
COC1=CC=CC(=C1)N2C(=S)N(N=N2)C3CC(=NNC(=S)N)C4OCC3O4
COc1cccc(c1)n1nnn(c1=S)(C@@H)1CC(=NNC(=S)N)(C@@H)2O(C@H)1CO2
InChI=1SC15H17N7O3S2c12394238(59)2115(27)22(201921)11610(171814(16)26)1324712(11)2513h251113H67H21H3(H3161826)b1710t1112+13+m1s1
MFCD13372197
ZINC000012371621
ZINC96602881
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