phenethyl 4-(hexadecylcarbamothioylamino)-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-(hexadecylcarbamothioylamino)-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-(hexadecylcarbamothioylamino)-4-oxo-butanoate CAS Name: 4-[[(hexadecylamino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate Traditional Name: 4-(cetylthiocarbamoylamino)-4-keto-butyric acid phenethyl ester Formula: C29H48N2O3S MolecularWeight: 504.76802

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC(=S)NC(=O)CCC(=O)OCCC1=CC=CC=C1

Isomeric SMILES

CCCCCCCCCCCCCCCCNC(=S)NC(=O)CCC(=O)OCCC1=CC=CC=C1

InChI

InChI=1S/C29H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-30-29(35)31-27(32)21-22-28(33)34-25-23-26-19-16-15-17-20-26/h15-17,19-20H,2-14,18,21-25H2,1H3,(H2,30,31,32,35)