2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethyl N-prop-2-enylcarbamodithioate

Systemtic Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethyl N-prop-2-enylcarbamodithioate Openeye Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethyl N-allylcarbamodithioate CAS Name: N-prop-2-enylcarbamodithioic acid 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]ethyl ester IUPAC Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]ethyl N-prop-2-enylcarbamodithioate Traditional Name: N-allylcarbamodithioic acid 2-[[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]ethyl ester Formula: C22H27N7O4S2 MolecularWeight: 517.62428

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=S)SCCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C=CCNC(=S)SCCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H27N7O4S2/c1-2-5-24-22(34)35-11-6-23-20-19(29(30)31)21(26-14-25-20)28-9-7-27(8-10-28)13-16-3-4-17-18(12-16)33-15-32-17/h2-4,12,14H,1,5-11,13,15H2,(H,24,34)(H,23,25,26)