3-phenylpropyl 2-[1-[(4-tert-butylphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-[(4-tert-butylphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(4-tert-butylbenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(4-tert-butylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(4-tert-butylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(4-tert-butylbenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C27H33N3O4S MolecularWeight: 495.63362

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O4S/c1-27(2,3)21-13-11-20(12-14-21)24(32)29-26(35)30-16-15-28-25(33)22(30)18-23(31)34-17-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3,(H,28,33)(H,29,32,35)