(4-nitrophenyl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate

Systemtic Name: (4-nitrophenyl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate Openeye Name: 3-[(1S)-1,5-dimethylhexyl]-2-[(4-nitrophenyl)methyl]isothiourea CAS Name: N'-[(2S)-6-methylheptan-2-yl]carbamimidothioic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate Traditional Name: 3-[(1S)-1,5-dimethylhexyl]-2-(4-nitrobenzyl)isothiourea Formula: C16H25N3O2S MolecularWeight: 323.4536

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)N=C(N)SCC1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](CCCC(C)C)N=C(N)SCC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C16H25N3O2S/c1-12(2)5-4-6-13(3)18-16(17)22-11-14-7-9-15(10-8-14)19(20)21/h7-10,12-13H,4-6,11H2,1-3H3,(H2,17,18)/t13-/m0/s1