N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethynylphenoxy)methyl]morpholine-4-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethynylphenoxy)methyl]morpholine-4-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethynylphenoxy)methyl]morpholine-4-carbothioamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethynylphenoxy)methyl]-4-morpholinecarbothioamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethynylphenoxy)methyl]morpholine-4-carbothioamide Traditional Name: 2-[(3-ethynylphenoxy)methyl]-N-piperonyl-morpholine-4-carbothioamide Formula: C22H22N2O4S MolecularWeight: 410.48608

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC=C1)OCC2CN(CCO2)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C#CC1=CC(=CC=C1)OCC2CN(CCO2)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H22N2O4S/c1-2-16-4-3-5-18(10-16)26-14-19-13-24(8-9-25-19)22(29)23-12-17-6-7-20-21(11-17)28-15-27-20/h1,3-7,10-11,19H,8-9,12-15H2,(H,23,29)