2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl N-prop-2-enylcarbamodithioate

Systemtic Name: 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl N-prop-2-enylcarbamodithioate Openeye Name: 2-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]ethyl N-allylcarbamodithioate CAS Name: N-prop-2-enylcarbamodithioic acid 2-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]ethyl ester IUPAC Name: 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]ethyl N-prop-2-enylcarbamodithioate Traditional Name: N-allylcarbamodithioic acid 2-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]ethyl ester Formula: C21H27N7O2S2 MolecularWeight: 473.61478

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N7O2S2/c1-2-8-23-21(31)32-14-9-22-19-18(28(29)30)20(25-16-24-19)27-12-10-26(11-13-27)15-17-6-4-3-5-7-17/h2-7,16H,1,8-15H2,(H,23,31)(H,22,24,25)