N1-(2-azanylethyl)-3-(4-isothiocyanatophenyl)propane-1,2-diamine; ethanoic acid

Systemtic Name: N1-(2-azanylethyl)-3-(4-isothiocyanatophenyl)propane-1,2-diamine; ethanoic acid Openeye Name: acetic acid; N1-(2-aminoethyl)-3-(4-isothiocyanatophenyl)propane-1,2-diamine CAS Name: acetic acid; N1-(2-aminoethyl)-3-(4-isothiocyanatophenyl)propane-1,2-diamine IUPAC Name: acetic acid; 1-N-(2-aminoethyl)-3-(4-isothiocyanatophenyl)propane-1,2-diamine Traditional Name: acetic acid; 2-aminoethyl-[2-amino-3-(4-isothiocyanatophenyl)propyl]amine Formula: C22H38N4O10S MolecularWeight: 550.62292

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C1=CC(=CC=C1CC(CNCCN)N)N=C=S

Isomeric SMILES

CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C1=CC(=CC=C1CC(CNCCN)N)N=C=S

InChI

InChI=1S/C12H18N4S.5C2H4O2/c13-5-6-15-8-11(14)7-10-1-3-12(4-2-10)16-9-17;5*1-2(3)4/h1-4,11,15H,5-8,13-14H2;5*1H3,(H,3,4)