ethyl N-heptan-2-yl-N-[(3-isocyanato-4-methyl-phenyl)carbamoyl]-N'-octyl-carbamimidothioate

Systemtic Name: ethyl N-heptan-2-yl-N-[(3-isocyanato-4-methyl-phenyl)carbamoyl]-N'-octyl-carbamimidothioate Openeye Name: 1-(C-ethylsulfanyl-N-octyl-carbonimidoyl)-3-(3-isocyanato-4-methyl-phenyl)-1-(1-methylhexyl)urea CAS Name: N-heptan-2-yl-N-[(3-isocyanato-4-methylanilino)-oxomethyl]-N'-octylcarbamimidothioic acid ethyl ester IUPAC Name: ethyl N-heptan-2-yl-N-[(3-isocyanato-4-methylphenyl)carbamoyl]-N'-octylcarbamimidothioate Traditional Name: 1-[C-(ethylthio)-N-octyl-carbonimidoyl]-3-(3-isocyanato-4-methyl-phenyl)-1-(1-methylhexyl)urea Formula: C27H44N4O2S MolecularWeight: 488.72886

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN=C(N(C(C)CCCCC)C(=O)NC1=CC(=C(C=C1)C)N=C=O)SCC

Isomeric SMILES

CCCCCCCCN=C(N(C(C)CCCCC)C(=O)NC1=CC(=C(C=C1)C)N=C=O)SCC

InChI

InChI=1S/C27H44N4O2S/c1-6-9-11-12-13-15-19-28-27(34-8-3)31(23(5)16-14-10-7-2)26(33)30-24-18-17-22(4)25(20-24)29-21-32/h17-18,20,23H,6-16,19H2,1-5H3,(H,30,33)