N-[(2,4-dimethylphenyl)-(4-oxidanylbutyl)carbamothioyl]-3-nitro-benzamide

Systemtic Name: N-[(2,4-dimethylphenyl)-(4-oxidanylbutyl)carbamothioyl]-3-nitro-benzamide Openeye Name: N-[(2,4-dimethylphenyl)-(4-hydroxybutyl)carbamothioyl]-3-nitro-benzamide CAS Name: N-[[N-(4-hydroxybutyl)-2,4-dimethylanilino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[(2,4-dimethylphenyl)-(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide Traditional Name: N-[(2,4-dimethylphenyl)-(4-hydroxybutyl)thiocarbamoyl]-3-nitro-benzamide Formula: C20H23N3O4S MolecularWeight: 401.47932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N(CCCCO)C(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)N(CCCCO)C(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C20H23N3O4S/c1-14-8-9-18(15(2)12-14)22(10-3-4-11-24)20(28)21-19(25)16-6-5-7-17(13-16)23(26)27/h5-9,12-13,24H,3-4,10-11H2,1-2H3,(H,21,25,28)