methyl N-(4-cyanophenyl)-N'-hexadecyl-carbamimidothioate

Systemtic Name: methyl N-(4-cyanophenyl)-N'-hexadecyl-carbamimidothioate Openeye Name: 1-(4-cyanophenyl)-3-hexadecyl-2-methyl-isothiourea CAS Name: N-(4-cyanophenyl)-N'-hexadecylcarbamimidothioic acid methyl ester IUPAC Name: methyl N-(4-cyanophenyl)-N'-hexadecylcarbamimidothioate Traditional Name: 3-cetyl-1-(4-cyanophenyl)-2-methyl-isothiourea Formula: C25H41N3S MolecularWeight: 415.67814

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN=C(NC1=CC=C(C=C1)C#N)SC

Isomeric SMILES

CCCCCCCCCCCCCCCCN=C(NC1=CC=C(C=C1)C#N)SC

InChI

InChI=1S/C25H41N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-25(29-2)28-24-19-17-23(22-26)18-20-24/h17-20H,3-16,21H2,1-2H3,(H,27,28)