4-[(1,3-benzodioxol-5-ylcarbamothioylamino)methyl]benzoic acid

Systemtic Name: 4-[(1,3-benzodioxol-5-ylcarbamothioylamino)methyl]benzoic acid Openeye Name: 4-[(1,3-benzodioxol-5-ylcarbamothioylamino)methyl]benzoic acid CAS Name: 4-[[[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[(1,3-benzodioxol-5-ylcarbamothioylamino)methyl]benzoic acid Traditional Name: 4-[(1,3-benzodioxol-5-ylthiocarbamoylamino)methyl]benzoic acid Formula: C16H14N2O4S MolecularWeight: 330.35836

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H14N2O4S/c19-15(20)11-3-1-10(2-4-11)8-17-16(23)18-12-5-6-13-14(7-12)22-9-21-13/h1-7H,8-9H2,(H,19,20)(H2,17,18,23)