3-(1,3-benzodioxol-5-ylmethylimino)-2-[(4-butylphenyl)carbamothioyl]-5,5-dimethyl-cyclohexen-1-olate

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethylimino)-2-[(4-butylphenyl)carbamothioyl]-5,5-dimethyl-cyclohexen-1-olate Openeye Name: 3-(1,3-benzodioxol-5-ylmethylimino)-2-[(4-butylphenyl)carbamothioyl]-5,5-dimethyl-cyclohexen-1-olate CAS Name: 3-(1,3-benzodioxol-5-ylmethylimino)-2-[(4-butylanilino)-sulfanylidenemethyl]-5,5-dimethyl-1-cyclohexenolate IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylimino)-2-[(4-butylphenyl)carbamothioyl]-5,5-dimethylcyclohexen-1-olate Traditional Name: 2-[(4-butylphenyl)thiocarbamoyl]-5,5-dimethyl-3-piperonylimino-cyclohexen-1-olate Formula: C27H31N2O3S- MolecularWeight: 463.61164

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=S)C2=C(CC(CC2=NCC3=CC4=C(C=C3)OCO4)(C)C)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=S)C2=C(CC(CC2=NCC3=CC4=C(C=C3)OCO4)(C)C)[O-]

InChI

InChI=1S/C27H32N2O3S/c1-4-5-6-18-7-10-20(11-8-18)29-26(33)25-21(14-27(2,3)15-22(25)30)28-16-19-9-12-23-24(13-19)32-17-31-23/h7-13,30H,4-6,14-17H2,1-3H3,(H,29,33)/p-1