3,5-dinitrobenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide

Systemtic Name: 3,5-dinitrobenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Openeye Name: 3,5-dinitrobenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide CAS Name: 3,5-dinitrobenzoic acid; (2S)-N-[(1R)-1-phenylethyl]-2-pyrrolidinecarbothioamide IUPAC Name: 3,5-dinitrobenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Traditional Name: 3,5-dinitrobenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Formula: C20H22N4O6S MolecularWeight: 446.47688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC(=S)C2CCCN2.C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

Isomeric SMILES

C[C@H](C1=CC=CC=C1)NC(=S)[C@@H]2CCCN2.C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H18N2S.C7H4N2O6/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16);1-3H,(H,10,11)/t10-,12+;/m1./s1