3-methylbutyl 2-(diethylamino)benzoate; S-(2-phenyl-1,2,3,4-tetrazol-5-yl) benzenecarbothioate

Systemtic Name: 3-methylbutyl 2-(diethylamino)benzoate; S-(2-phenyl-1,2,3,4-tetrazol-5-yl) benzenecarbothioate Openeye Name: isopentyl 2-(diethylamino)benzoate; S-(2-phenyltetrazol-5-yl) benzenecarbothioate CAS Name: benzenecarbothioic acid S-(2-phenyl-5-tetrazolyl) ester; 2-(diethylamino)benzoic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-(diethylamino)benzoate; S-(2-phenyltetrazol-5-yl) benzenecarbothioate Traditional Name: 2-(diethylamino)benzoic acid isoamyl ester; thiobenzoic acid S-(2-phenyltetrazol-5-yl) ester Formula: C30H35N5O3S MolecularWeight: 545.6956

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC=CC=C1C(=O)OCCC(C)C.C1=CC=C(C=C1)C(=O)SC2=NN(N=N2)C3=CC=CC=C3

Isomeric SMILES

CCN(CC)C1=CC=CC=C1C(=O)OCCC(C)C.C1=CC=C(C=C1)C(=O)SC2=NN(N=N2)C3=CC=CC=C3

InChI

InChI=1S/C16H25NO2.C14H10N4OS/c1-5-17(6-2)15-10-8-7-9-14(15)16(18)19-12-11-13(3)4;19-13(11-7-3-1-4-8-11)20-14-15-17-18(16-14)12-9-5-2-6-10-12/h7-10,13H,5-6,11-12H2,1-4H3;1-10H