N-[[3-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Systemtic Name: N-[[3-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide Openeye Name: N-[[3-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide CAS Name: N-[[3-(1-oxopentylamino)anilino]-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide IUPAC Name: N-[[3-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide Traditional Name: N-[[3-(valerylamino)phenyl]thiocarbamoyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CCCCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C21H23N3O4S/c1-2-3-7-19(25)22-15-5-4-6-16(13-15)23-21(29)24-20(26)14-8-9-17-18(12-14)28-11-10-27-17/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3,(H,22,25)(H2,23,24,26,29)