sodium 2-azanyl-2-[3-(4-methylphenyl)carbothioylphenyl]ethanoate hydrate

Systemtic Name: sodium 2-azanyl-2-[3-(4-methylphenyl)carbothioylphenyl]ethanoate hydrate Openeye Name: sodium 2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetate hydrate CAS Name: sodium 2-amino-2-[3-[(4-methylphenyl)-sulfanylidenemethyl]phenyl]acetate hydrate IUPAC Name: sodium 2-amino-2-[3-(4-methylbenzenecarbothioyl)phenyl]acetate hydrate Traditional Name: sodium 2-amino-2-[3-(4-methylthiobenzoyl)phenyl]acetate hydrate Formula: C16H16NNaO3S MolecularWeight: 325.35791

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=S)C2=CC(=CC=C2)C(C(=O)[O-])N.O.[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)C(=S)C2=CC(=CC=C2)C(C(=O)[O-])N.O.[Na+]

InChI

InChI=1S/C16H15NO2S.Na.H2O/c1-10-5-7-11(8-6-10)15(20)13-4-2-3-12(9-13)14(17)16(18)19;;/h2-9,14H,17H2,1H3,(H,18,19);;1H2/q;+1;/p-1