4-[[4-[4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]carbothioylamino]butylcarbamic acid

Systemtic Name: 4-[[4-[4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]carbothioylamino]butylcarbamic acid Openeye Name: 4-[[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid CAS Name: 4-[[[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-1-piperidinyl]-sulfanylidenemethyl]amino]butylcarbamic acid IUPAC Name: 4-[[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid Traditional Name: 4-[[4-[4-(3,4-dimethoxyphenyl)-1-keto-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid Formula: C27H37N5O5S MolecularWeight: 543.67818

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=S)NCCCCNC(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=S)NCCCCNC(=O)O)OC

InChI

InChI=1S/C27H37N5O5S/c1-36-22-10-9-18(17-23(22)37-2)24-20-7-3-4-8-21(20)25(33)32(30-24)19-11-15-31(16-12-19)26(38)28-13-5-6-14-29-27(34)35/h3-4,9-10,17,19-21,29H,5-8,11-16H2,1-2H3,(H,28,38)(H,34,35)