1-hexyl-4-[(4-isothiocyanatophenyl)methyl]piperazine-2,3-dione

Systemtic Name: 1-hexyl-4-[(4-isothiocyanatophenyl)methyl]piperazine-2,3-dione Openeye Name: 1-hexyl-4-[(4-isothiocyanatophenyl)methyl]piperazine-2,3-dione CAS Name: 1-hexyl-4-[(4-isothiocyanatophenyl)methyl]piperazine-2,3-dione IUPAC Name: 1-hexyl-4-[(4-isothiocyanatophenyl)methyl]piperazine-2,3-dione Traditional Name: 1-hexyl-4-(4-isothiocyanatobenzyl)piperazine-2,3-quinone Formula: C18H23N3O2S MolecularWeight: 345.45912

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1CCN(C(=O)C1=O)CC2=CC=C(C=C2)N=C=S

Isomeric SMILES

CCCCCCN1CCN(C(=O)C1=O)CC2=CC=C(C=C2)N=C=S

InChI

InChI=1S/C18H23N3O2S/c1-2-3-4-5-10-20-11-12-21(18(23)17(20)22)13-15-6-8-16(9-7-15)19-14-24/h6-9H,2-5,10-13H2,1H3