N-[2-(2-azanylethylamino)ethyl]-N-isothiocyanato-benzamide; ethanoic acid

Systemtic Name: N-[2-(2-azanylethylamino)ethyl]-N-isothiocyanato-benzamide; ethanoic acid Openeye Name: acetic acid; N-[2-(2-aminoethylamino)ethyl]-N-isothiocyanato-benzamide CAS Name: acetic acid; N-[2-(2-aminoethylamino)ethyl]-N-isothiocyanatobenzamide IUPAC Name: acetic acid; N-[2-(2-aminoethylamino)ethyl]-N-isothiocyanatobenzamide Traditional Name: acetic acid; N-[2-(2-aminoethylamino)ethyl]-N-isothiocyanato-benzamide Formula: C20H32N4O9S MolecularWeight: 504.55448

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C1=CC=C(C=C1)C(=O)N(CCNCCN)N=C=S

Isomeric SMILES

CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C1=CC=C(C=C1)C(=O)N(CCNCCN)N=C=S

InChI

InChI=1S/C12H16N4OS.4C2H4O2/c13-6-7-14-8-9-16(15-10-18)12(17)11-4-2-1-3-5-11;4*1-2(3)4/h1-5,14H,6-9,13H2;4*1H3,(H,3,4)