[4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]carbothioylamino]phenyl] thiocyanate

Systemtic Name: [4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]carbothioylamino]phenyl] thiocyanate Openeye Name: [4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioyl]amino]phenyl] thiocyanate CAS Name: thiocyanic acid [4-[[[4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]phenyl] ester IUPAC Name: [4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioyl]amino]phenyl] thiocyanate Traditional Name: thiocyanic acid [4-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioyl]amino]phenyl] ester Formula: C22H22N6O2S2 MolecularWeight: 466.57908

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=CC=C(C=C4)SC#N)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=CC=C(C=C4)SC#N)OC

InChI

InChI=1S/C22H22N6O2S2/c1-29-19-11-17-18(12-20(19)30-2)24-14-25-21(17)27-7-9-28(10-8-27)22(31)26-15-3-5-16(6-4-15)32-13-23/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,31)