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

Systemtic Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethyl N-cyclopropylcarbamodithioate Openeye Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethyl N-cyclopropylcarbamodithioate CAS Name: N-cyclopropylcarbamodithioic 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-cyclopropylcarbamodithioate Traditional Name: N-cyclopropylcarbamodithioic 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:

C1CC1NC(=S)SCCNC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CC1NC(=S)SCCNC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H27N7O4S2/c30-29(31)19-20(23-5-10-35-22(34)26-16-2-3-16)24-13-25-21(19)28-8-6-27(7-9-28)12-15-1-4-17-18(11-15)33-14-32-17/h1,4,11,13,16H,2-3,5-10,12,14H2,(H,26,34)(H,23,24,25)