[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxidanylidene-isoquinolin-3-yl]methylcarbamic acid

Systemtic Name: [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxidanylidene-isoquinolin-3-yl]methylcarbamic acid Openeye Name: (4-butoxy-6-carbamothioyl-2-isobutyl-1-oxo-3-isoquinolyl)methylcarbamic acid CAS Name: [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxo-3-isoquinolinyl]methylcarbamic acid IUPAC Name: [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid Traditional Name: (4-butoxy-2-isobutyl-1-keto-6-thiocarbamoyl-3-isoquinolyl)methylcarbamic acid Formula: C20H27N3O4S MolecularWeight: 405.51108

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C(=S)N)CC(C)C)CNC(=O)O

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=C(C=C2)C(=S)N)CC(C)C)CNC(=O)O

InChI

InChI=1S/C20H27N3O4S/c1-4-5-8-27-17-15-9-13(18(21)28)6-7-14(15)19(24)23(11-12(2)3)16(17)10-22-20(25)26/h6-7,9,12,22H,4-5,8,10-11H2,1-3H3,(H2,21,28)(H,25,26)