1-[(3-iodanyl-4-isothiocyanato-phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Systemtic Name: 1-[(3-iodanyl-4-isothiocyanato-phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol Openeye Name: 1-[(3-iodo-4-isothiocyanato-phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CAS Name: 1-[(3-iodo-4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol IUPAC Name: 1-[(3-iodo-4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol Traditional Name: 1-(3-iodo-4-isothiocyanato-benzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol Formula: C17H15IN2O2S MolecularWeight: 438.28267

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Descriptors Computed from Structure

Canonical SMILES:

C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)N=C=S)I

Isomeric SMILES

C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)N=C=S)I

InChI

InChI=1S/C17H15IN2O2S/c18-13-5-10(1-2-14(13)20-9-23)6-15-12-8-17(22)16(21)7-11(12)3-4-19-15/h1-2,5,7-8,15,19,21-22H,3-4,6H2