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

Systemtic Name: methyl 3-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]-4-methyl-thiophene-2-carboxylate Openeye Name: methyl 3-[[4-(2-furylmethyl)-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylate CAS Name: 3-[[[4-(2-furanylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]-4-methyl-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]-4-methylthiophene-2-carboxylate Traditional Name: 3-[[4-(2-furfuryl)-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylic acid methyl ester Formula: C18H23N3O3S2 MolecularWeight: 393.52352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC3=CC=CO3)C(=O)OC

Isomeric SMILES

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC3=CC=CO3)C(=O)OC

InChI

InChI=1S/C18H23N3O3S2/c1-13-12-26-16(17(22)23-2)15(13)19-18(25)21-7-4-6-20(8-9-21)11-14-5-3-10-24-14/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,19,25)