sodium 2-azanyl-2-[3-methyl-5-(4-methylphenyl)carbothioyl-phenyl]ethanoate dihydrate

Systemtic Name: sodium 2-azanyl-2-[3-methyl-5-(4-methylphenyl)carbothioyl-phenyl]ethanoate dihydrate Openeye Name: sodium 2-amino-2-[3-methyl-5-(4-methylbenzenecarbothioyl)phenyl]acetate dihydrate CAS Name: sodium 2-amino-2-[3-methyl-5-[(4-methylphenyl)-sulfanylidenemethyl]phenyl]acetate dihydrate IUPAC Name: sodium 2-amino-2-[3-methyl-5-(4-methylbenzenecarbothioyl)phenyl]acetate dihydrate Traditional Name: sodium 2-amino-2-[3-methyl-5-(4-methylthiobenzoyl)phenyl]acetate dihydrate Formula: C17H20NNaO4S MolecularWeight: 357.39977

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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)C.O.O.[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C17H17NO2S.Na.2H2O/c1-10-3-5-12(6-4-10)16(21)14-8-11(2)7-13(9-14)15(18)17(19)20;;;/h3-9,15H,18H2,1-2H3,(H,19,20);;2*1H2/q;+1;;/p-1