[2-[(1S)-1-(4,4-dimethyl-2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl] carbamimidothioate

Systemtic Name: [2-[(1S)-1-(4,4-dimethyl-2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl] carbamimidothioate Openeye Name: 2-[2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohexen-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl]isothiourea CAS Name: carbamimidothioic acid [2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] ester IUPAC Name: [2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] carbamimidothioate Traditional Name: 2-[2-[(1S)-1-(2-hydroxy-6-keto-4,4-dimethyl-cyclohexen-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-keto-ethyl]isothiourea Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=C(C(=O)C1)C2C3=CC=CC=C3CCN2C(=O)CSC(=N)N)O)C

Isomeric SMILES

CC1(CC(=C(C(=O)C1)[C@@H]2C3=CC=CC=C3CCN2C(=O)CSC(=N)N)O)C

InChI

InChI=1S/C20H25N3O3S/c1-20(2)9-14(24)17(15(25)10-20)18-13-6-4-3-5-12(13)7-8-23(18)16(26)11-27-19(21)22/h3-6,18,24H,7-11H2,1-2H3,(H3,21,22)/t18-/m0/s1