methyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[sulfanylidene-(1,2,4-triazol-4-ylamino)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(1,2,4-triazol-4-ylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C13H15N5O2S2 MolecularWeight: 337.4205

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NN3C=NN=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NN3C=NN=C3

InChI

InChI=1S/C13H15N5O2S2/c1-20-12(19)10-8-4-2-3-5-9(8)22-11(10)16-13(21)17-18-6-14-15-7-18/h6-7H,2-5H2,1H3,(H2,16,17,21)