N-(1,3-benzodioxol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-yl)-4-(4-pyridylmethyl)-1,4-diazepane-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(1,3-benzodioxol-5-yl)-4-(4-pyridylmethyl)-1,4-diazepane-1-carbothioamide Formula: C19H22N4O2S MolecularWeight: 370.46858

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)CC4=CC=NC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)CC4=CC=NC=C4

InChI

InChI=1S/C19H22N4O2S/c26-19(21-16-2-3-17-18(12-16)25-14-24-17)23-9-1-8-22(10-11-23)13-15-4-6-20-7-5-15/h2-7,12H,1,8-11,13-14H2,(H,21,26)