N-[(1R,2R)-1-(benzotriazol-1-yl)-2-oxidanyl-octyl]benzenecarbothioamide

Systemtic Name: N-[(1R,2R)-1-(benzotriazol-1-yl)-2-oxidanyl-octyl]benzenecarbothioamide Openeye Name: N-[(1R,2R)-1-(benzotriazol-1-yl)-2-hydroxy-octyl]benzenecarbothioamide CAS Name: N-[(1R,2R)-1-(1-benzotriazolyl)-2-hydroxyoctyl]benzenecarbothioamide IUPAC Name: N-[(1R,2R)-1-(benzotriazol-1-yl)-2-hydroxyoctyl]benzenecarbothioamide Traditional Name: N-[(1R,2R)-1-(benzotriazol-1-yl)-2-hydroxy-octyl]thiobenzamide Formula: C21H26N4OS MolecularWeight: 382.52234

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(NC(=S)C1=CC=CC=C1)N2C3=CC=CC=C3N=N2)O

Isomeric SMILES

CCCCCC[C@H]([C@H](NC(=S)C1=CC=CC=C1)N2C3=CC=CC=C3N=N2)O

InChI

InChI=1S/C21H26N4OS/c1-2-3-4-8-15-19(26)20(22-21(27)16-11-6-5-7-12-16)25-18-14-10-9-13-17(18)23-24-25/h5-7,9-14,19-20,26H,2-4,8,15H2,1H3,(H,22,27)/t19-,20-/m1/s1