4-[(1S)-2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxidanylidene-1H-pyrazole-2-carbothioamide

Systemtic Name: 4-[(1S)-2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxidanylidene-1H-pyrazole-2-carbothioamide Openeye Name: 4-[(1S)-2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide CAS Name: 4-[(1S)-2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide IUPAC Name: 4-[(1S)-2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide Traditional Name: 4-[(1S)-2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-keto-3-methyl-3-pyrazoline-1-carbothioamide Formula: C15H12N6O3S MolecularWeight: 356.35918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1)C(=S)N)C(C2=CC(=CC=C2)[N+](=O)[O-])C(C#N)C#N

Isomeric SMILES

CC1=C(C(=O)N(N1)C(=S)N)[C@H](C2=CC(=CC=C2)[N+](=O)[O-])C(C#N)C#N

InChI

InChI=1S/C15H12N6O3S/c1-8-12(14(22)20(19-8)15(18)25)13(10(6-16)7-17)9-3-2-4-11(5-9)21(23)24/h2-5,10,13,19H,1H3,(H2,18,25)/t13-/m1/s1