4-methylbenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide

Systemtic Name: 4-methylbenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Openeye Name: 4-methylbenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide CAS Name: 4-methylbenzoic acid; (2S)-N-[(1R)-1-phenylethyl]-2-pyrrolidinecarbothioamide IUPAC Name: 4-methylbenzoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Traditional Name: (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide; p-toluic acid Formula: C21H26N2O2S MolecularWeight: 370.50834

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)O.CC(C1=CC=CC=C1)NC(=S)C2CCCN2

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)O.C[C@H](C1=CC=CC=C1)NC(=S)[C@@H]2CCCN2

InChI

InChI=1S/C13H18N2S.C8H8O2/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12;1-6-2-4-7(5-3-6)8(9)10/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16);2-5H,1H3,(H,9,10)/t10-,12+;/m1./s1