4-(thiophen-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(thiophen-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-thienylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-thiophenylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(thiophen-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-thenyl)-N-(3,4,5-trimethoxybenzyl)-1,4-diazepane-1-carbothioamide Formula: C21H29N3O3S2 MolecularWeight: 435.60326

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CNC(=S)N2CCCN(CC2)CC3=CSC=C3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CNC(=S)N2CCCN(CC2)CC3=CSC=C3

InChI

InChI=1S/C21H29N3O3S2/c1-25-18-11-17(12-19(26-2)20(18)27-3)13-22-21(28)24-7-4-6-23(8-9-24)14-16-5-10-29-15-16/h5,10-12,15H,4,6-9,13-14H2,1-3H3,(H,22,28)