1-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-(2-nitro-5-propylsulfanyl-phenyl)thiourea

Systemtic Name: 1-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-(2-nitro-5-propylsulfanyl-phenyl)thiourea Openeye Name: 1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-(2-nitro-5-propylsulfanyl-phenyl)thiourea CAS Name: 1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-[2-nitro-5-(propylthio)phenyl]thiourea IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitro-5-propylsulfanylphenyl)thiourea Traditional Name: 1-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-3-[2-nitro-5-(propylthio)phenyl]thiourea Formula: C21H23N5O3S2 MolecularWeight: 457.56902

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

Isomeric SMILES

CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

InChI

InChI=1S/C21H23N5O3S2/c1-4-12-31-16-10-11-18(26(28)29)17(13-16)22-21(30)23-19-14(2)24(3)25(20(19)27)15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3,(H2,22,23,30)