Vitas-M small molecule compound
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carbothioamide
Catalog ID
STK455791
SMILES COc1cc(ccc1NC(=S)N1CCN(CC1)Cc1ccc2c(c1)OCO2)[N+](=O)[O-]
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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 C20H22N4O5S MW 430.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H22N4O5S/c1-27-18-11-15(24(25)26)3-4-16(18)21-20(30)23-8-6-22(7-9-23)12-14-2-5-17-19(10-14)29-13-28-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,21,30)InChIKey
ABLWVCANNMEASE-UHFFFAOYSA-NSynonyms
(4(2HBENZO(34D)13DIOXOLEN5YLMETHYL)PIPERAZINYL)((2METHOXY4NITROPHENYL)AMINO)METHANE1THIONE
4(13benzodioxol5ylmethyl)N(2methoxy4nitrophenyl)piperazine1carbothioamide
COC1=C(C=CC(=C1)(N+)(=O)(O))NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
COc1cc(ccc1NC(=S)N1CCN(CC1)Cc1ccc2c(c1)OCO2)(N+)(=O)(O)
InChI=1SC20H22N4O5Sc127181115(24(25)26)3416(18)2120(30)238622(7923)1214251719(1014)29132817h251011H691213H21H3(H2130)
MFCD04227442
ZINC000016361184
ZINC16361184
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