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

Systemtic Name: methyl 2-[1-[[5-bromanyl-2-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: methyl 2-[1-[(5-bromo-2-isopentyloxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[[5-bromo-2-(3-methylbutoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester IUPAC Name: methyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-isoamoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid methyl ester Formula: C20H26BrN3O5S MolecularWeight: 500.40654

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC

Isomeric SMILES

CC(C)CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC

InChI

InChI=1S/C20H26BrN3O5S/c1-12(2)6-9-29-16-5-4-13(21)10-14(16)18(26)23-20(30)24-8-7-22-19(27)15(24)11-17(25)28-3/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,22,27)(H,23,26,30)