N-phenylaniline; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid

Systemtic Name: N-phenylaniline; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid Openeye Name: N-phenylaniline; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid CAS Name: N-phenylaniline; 4-[(2-pyrimidinylthio)methyl]benzoic acid IUPAC Name: N-phenylaniline; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid Traditional Name: diphenylamine; 4-[(2-pyrimidylthio)methyl]benzoic acid Formula: C24H21N3O2S MolecularWeight: 415.50744

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC2=CC=CC=C2.C1=CN=C(N=C1)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)NC2=CC=CC=C2.C1=CN=C(N=C1)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H10N2O2S.C12H11N/c15-11(16)10-4-2-9(3-5-10)8-17-12-13-6-1-7-14-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-7H,8H2,(H,15,16);1-10,13H