methyl 4-[[2-(azepan-1-yl)-5-chloranyl-phenyl]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[2-(azepan-1-yl)-5-chloranyl-phenyl]carbamothioylamino]butanoate Openeye Name: methyl 4-[[2-(azepan-1-yl)-5-chloro-phenyl]carbamothioylamino]butanoate CAS Name: 4-[[[2-(1-azepanyl)-5-chloroanilino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-(azepan-1-yl)-5-chlorophenyl]carbamothioylamino]butanoate Traditional Name: 4-[[2-(azepan-1-yl)-5-chloro-phenyl]thiocarbamoylamino]butyric acid methyl ester Formula: C18H26ClN3O2S MolecularWeight: 383.93594

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NC1=C(C=CC(=C1)Cl)N2CCCCCC2

Isomeric SMILES

COC(=O)CCCNC(=S)NC1=C(C=CC(=C1)Cl)N2CCCCCC2

InChI

InChI=1S/C18H26ClN3O2S/c1-24-17(23)7-6-10-20-18(25)21-15-13-14(19)8-9-16(15)22-11-4-2-3-5-12-22/h8-9,13H,2-7,10-12H2,1H3,(H2,20,21,25)