1-[3-(4-methylphenyl)-1-adamantyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

Systemtic Name: 1-[3-(4-methylphenyl)-1-adamantyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea Openeye Name: 1-(6-nitro-1,3-benzothiazol-2-yl)-3-[3-(p-tolyl)-1-adamantyl]urea CAS Name: 1-[3-(4-methylphenyl)-1-adamantyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea IUPAC Name: 1-[3-(4-methylphenyl)-1-adamantyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea Traditional Name: 1-(6-nitro-1,3-benzothiazol-2-yl)-3-[3-(p-tolyl)-1-adamantyl]urea Formula: C25H26N4O3S MolecularWeight: 462.56394

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)NC(=O)NC5=NC6=C(S5)C=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)NC(=O)NC5=NC6=C(S5)C=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C25H26N4O3S/c1-15-2-4-18(5-3-15)24-10-16-8-17(11-24)13-25(12-16,14-24)28-22(30)27-23-26-20-7-6-19(29(31)32)9-21(20)33-23/h2-7,9,16-17H,8,10-14H2,1H3,(H2,26,27,28,30)