(E)-2,3-bis(azanyl)-3-(phenylmethylsulfanyl)prop-2-enenitrile; 4-methylbenzenesulfonic acid

Systemtic Name: (E)-2,3-bis(azanyl)-3-(phenylmethylsulfanyl)prop-2-enenitrile; 4-methylbenzenesulfonic acid Openeye Name: (E)-2,3-diamino-3-benzylsulfanyl-prop-2-enenitrile; 4-methylbenzenesulfonic acid CAS Name: (E)-2,3-diamino-3-(phenylmethylthio)-2-propenenitrile; 4-methylbenzenesulfonic acid IUPAC Name: (E)-2,3-diamino-3-benzylsulfanylprop-2-enenitrile; 4-methylbenzenesulfonic acid Traditional Name: (E)-2,3-diamino-3-(benzylthio)acrylonitrile; tosylic acid Formula: C17H19N3O3S2 MolecularWeight: 377.48106

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=C(C#N)N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CS/C(=C(\C#N)/N)/N

InChI

InChI=1S/C10H11N3S.C7H8O3S/c11-6-9(12)10(13)14-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,7,12-13H2;2-5H,1H3,(H,8,9,10)/b10-9+;