(E)-2-carbamimidoylsulfanyl-3-(3,3-dimethyl-4H-isoquinolin-1-yl)prop-2-enoic acid

Systemtic Name: (E)-2-carbamimidoylsulfanyl-3-(3,3-dimethyl-4H-isoquinolin-1-yl)prop-2-enoic acid Openeye Name: (E)-2-carbamimidoylsulfanyl-3-(3,3-dimethyl-4H-isoquinolin-1-yl)prop-2-enoic acid CAS Name: (E)-2-(carbamimidoylthio)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-propenoic acid IUPAC Name: (E)-2-carbamimidoylsulfanyl-3-(3,3-dimethyl-4H-isoquinolin-1-yl)prop-2-enoic acid Traditional Name: (E)-2-(amidinothio)-3-(3,3-dimethyl-4H-isoquinolin-1-yl)acrylic acid Formula: C15H17N3O2S MolecularWeight: 303.37938

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=CC=CC=C2C(=N1)C=C(C(=O)O)SC(=N)N)C

Isomeric SMILES

CC1(CC2=CC=CC=C2C(=N1)/C=C(\C(=O)O)/SC(=N)N)C

InChI

InChI=1S/C15H17N3O2S/c1-15(2)8-9-5-3-4-6-10(9)11(18-15)7-12(13(19)20)21-14(16)17/h3-7H,8H2,1-2H3,(H3,16,17)(H,19,20)/b12-7+