4-bromanyl-2-[3-(methylamino)-1-phenyl-propyl]sulfanyl-benzenecarbonitrile; ethanedioic acid

Systemtic Name: 4-bromanyl-2-[3-(methylamino)-1-phenyl-propyl]sulfanyl-benzenecarbonitrile; ethanedioic acid Openeye Name: 4-bromo-2-[3-(methylamino)-1-phenyl-propyl]sulfanyl-benzonitrile; oxalic acid CAS Name: 4-bromo-2-[[3-(methylamino)-1-phenylpropyl]thio]benzonitrile; oxalic acid IUPAC Name: 4-bromo-2-[3-(methylamino)-1-phenylpropyl]sulfanylbenzonitrile; oxalic acid Traditional Name: 4-bromo-2-[[3-(methylamino)-1-phenyl-propyl]thio]benzonitrile; oxalic acid Formula: C19H19BrN2O4S MolecularWeight: 451.33416

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Descriptors Computed from Structure

Canonical SMILES:

CNCCC(C1=CC=CC=C1)SC2=C(C=CC(=C2)Br)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

CNCCC(C1=CC=CC=C1)SC2=C(C=CC(=C2)Br)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H17BrN2S.C2H2O4/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19;3-1(4)2(5)6/h2-8,11,16,20H,9-10H2,1H3;(H,3,4)(H,5,6)