(4-butyl-2-methyl-phenyl)-[2-chloranyl-4-(isoquinolin-4-ylamino)phenyl]methanethione

Systemtic Name: (4-butyl-2-methyl-phenyl)-[2-chloranyl-4-(isoquinolin-4-ylamino)phenyl]methanethione Openeye Name: (4-butyl-2-methyl-phenyl)-[2-chloro-4-(4-isoquinolylamino)phenyl]methanethione CAS Name: (4-butyl-2-methylphenyl)-[2-chloro-4-(4-isoquinolinylamino)phenyl]methanethione IUPAC Name: (4-butyl-2-methylphenyl)-[2-chloro-4-(isoquinolin-4-ylamino)phenyl]methanethione Traditional Name: (4-butyl-2-methyl-phenyl)-[2-chloro-4-(4-isoquinolylamino)phenyl]methanethione Formula: C27H25ClN2S MolecularWeight: 445.0188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=C(C=C1)C(=S)C2=C(C=C(C=C2)NC3=CN=CC4=CC=CC=C43)Cl)C

Isomeric SMILES

CCCCC1=CC(=C(C=C1)C(=S)C2=C(C=C(C=C2)NC3=CN=CC4=CC=CC=C43)Cl)C

InChI

InChI=1S/C27H25ClN2S/c1-3-4-7-19-10-12-22(18(2)14-19)27(31)24-13-11-21(15-25(24)28)30-26-17-29-16-20-8-5-6-9-23(20)26/h5-6,8-17,30H,3-4,7H2,1-2H3