3-chloranyl-N-[(4-methylphenyl)-(4-oxidanylbutyl)carbamothioyl]-1-benzothiophene-2-carboxamide

Systemtic Name: 3-chloranyl-N-[(4-methylphenyl)-(4-oxidanylbutyl)carbamothioyl]-1-benzothiophene-2-carboxamide Openeye Name: 3-chloro-N-[4-hydroxybutyl(p-tolyl)carbamothioyl]benzothiophene-2-carboxamide CAS Name: 3-chloro-N-[[N-(4-hydroxybutyl)-4-methylanilino]-sulfanylidenemethyl]-1-benzothiophene-2-carboxamide IUPAC Name: 3-chloro-N-[4-hydroxybutyl-(4-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide Traditional Name: 3-chloro-N-[4-hydroxybutyl(p-tolyl)thiocarbamoyl]benzothiophene-2-carboxamide Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCCCO)C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

Isomeric SMILES

CC1=CC=C(C=C1)N(CCCCO)C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C21H21ClN2O2S2/c1-14-8-10-15(11-9-14)24(12-4-5-13-25)21(27)23-20(26)19-18(22)16-6-2-3-7-17(16)28-19/h2-3,6-11,25H,4-5,12-13H2,1H3,(H,23,26,27)