butyl 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: butyl 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: butyl 2-[1-[(3-bromo-4-butoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid butyl ester IUPAC Name: butyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-butoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid butyl ester Formula: C22H30BrN3O5S MolecularWeight: 528.4597

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC)Br

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC)Br

InChI

InChI=1S/C22H30BrN3O5S/c1-3-5-11-30-18-8-7-15(13-16(18)23)20(28)25-22(32)26-10-9-24-21(29)17(26)14-19(27)31-12-6-4-2/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,24,29)(H,25,28,32)