3-methylbutyl 2-[1-[[5-bromanyl-2-(2-methoxyethoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-methylbutyl 2-[1-[[5-bromanyl-2-(2-methoxyethoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: isopentyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[[5-bromo-2-(2-methoxyethoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid isoamyl ester Formula: C22H30BrN3O6S MolecularWeight: 544.4591

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=C(C=CC(=C2)Br)OCCOC

Isomeric SMILES

CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=C(C=CC(=C2)Br)OCCOC

InChI

InChI=1S/C22H30BrN3O6S/c1-14(2)6-9-32-19(27)13-17-21(29)24-7-8-26(17)22(33)25-20(28)16-12-15(23)4-5-18(16)31-11-10-30-3/h4-5,12,14,17H,6-11,13H2,1-3H3,(H,24,29)(H,25,28,33)