tert-butyl 4-[(3-chloranyl-1-benzothiophen-2-yl)carbonylcarbamothioyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[(3-chloranyl-1-benzothiophen-2-yl)carbonylcarbamothioyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[(3-chlorobenzothiophene-2-carbonyl)carbamothioyl]piperazine-1-carboxylate CAS Name: 4-[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-sulfanylidenemethyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperazine-1-carboxylate Traditional Name: 4-[(3-chlorobenzothiophene-2-carbonyl)thiocarbamoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C19H22ClN3O3S2 MolecularWeight: 439.97928

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C19H22ClN3O3S2/c1-19(2,3)26-18(25)23-10-8-22(9-11-23)17(27)21-16(24)15-14(20)12-6-4-5-7-13(12)28-15/h4-7H,8-11H2,1-3H3,(H,21,24,27)