methyl 4-methyl-3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]thiophene-2-carboxylate

Systemtic Name: methyl 4-methyl-3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]thiophene-2-carboxylate Openeye Name: methyl 4-methyl-3-[[4-(3-thienylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate CAS Name: 4-methyl-3-[[sulfanylidene-[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate Traditional Name: 4-methyl-3-[[4-(3-thenyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylic acid methyl ester Formula: C18H23N3O2S3 MolecularWeight: 409.58912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC3=CSC=C3)C(=O)OC

Isomeric SMILES

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC3=CSC=C3)C(=O)OC

InChI

InChI=1S/C18H23N3O2S3/c1-13-11-26-16(17(22)23-2)15(13)19-18(24)21-6-3-5-20(7-8-21)10-14-4-9-25-12-14/h4,9,11-12H,3,5-8,10H2,1-2H3,(H,19,24)