N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-methyl-4-nitro-benzamide

Systemtic Name: N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-methyl-4-nitro-benzamide Openeye Name: N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-methyl-4-nitro-benzamide CAS Name: N-[[[(1R)-1-(1-adamantyl)ethyl]amino]-sulfanylidenemethyl]-3-methyl-4-nitrobenzamide IUPAC Name: N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3-methyl-4-nitrobenzamide Traditional Name: N-[[(1R)-1-(1-adamantyl)ethyl]thiocarbamoyl]-3-methyl-4-nitro-benzamide Formula: C21H27N3O3S MolecularWeight: 401.52238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)NC(=S)NC(C)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)NC(=S)N[C@H](C)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O3S/c1-12-5-17(3-4-18(12)24(26)27)19(25)23-20(28)22-13(2)21-9-14-6-15(10-21)8-16(7-14)11-21/h3-5,13-16H,6-11H2,1-2H3,(H2,22,23,25,28)/t13-,14?,15?,16?,21?/m1/s1