1-[1-(1-adamantyl)pyrazol-3-yl]-3-(2-methoxy-4-nitro-phenyl)thiourea

Systemtic Name: 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(2-methoxy-4-nitro-phenyl)thiourea Openeye Name: 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(2-methoxy-4-nitro-phenyl)thiourea CAS Name: 1-[1-(1-adamantyl)-3-pyrazolyl]-3-(2-methoxy-4-nitrophenyl)thiourea IUPAC Name: 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(2-methoxy-4-nitrophenyl)thiourea Traditional Name: 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(2-methoxy-4-nitro-phenyl)thiourea Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NC2=NN(C=C2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C21H25N5O3S/c1-29-18-9-16(26(27)28)2-3-17(18)22-20(30)23-19-4-5-25(24-19)21-10-13-6-14(11-21)8-15(7-13)12-21/h2-5,9,13-15H,6-8,10-12H2,1H3,(H2,22,23,24,30)