N-butan-2-yl-1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)isoquinoline-3-carboxamide

Systemtic Name: N-butan-2-yl-1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)isoquinoline-3-carboxamide Openeye Name: 1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)-N-sec-butyl-isoquinoline-3-carboxamide CAS Name: N-butan-2-yl-1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)-3-isoquinolinecarboxamide IUPAC Name: N-butan-2-yl-1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)isoquinoline-3-carboxamide Traditional Name: 1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)-N-sec-butyl-isoquinoline-3-carboxamide Formula: C23H22ClN3OS MolecularWeight: 423.95828

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CCN=C=S)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

Isomeric SMILES

CCC(C)N(CCN=C=S)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

InChI

InChI=1S/C23H22ClN3OS/c1-3-16(2)27(13-12-25-15-29)23(28)21-14-17-8-4-5-9-18(17)22(26-21)19-10-6-7-11-20(19)24/h4-11,14,16H,3,12-13H2,1-2H3