methyl (6S)-2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl (6S)-2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl (6S)-2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: (6S)-2-[[[3-(1-imidazolyl)propylamino]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl (6S)-2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: (6S)-2-(3-imidazol-1-ylpropylthiocarbamoylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H24N4O2S2 MolecularWeight: 392.53876

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCCN3C=CN=C3

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCCCN3C=CN=C3

InChI

InChI=1S/C18H24N4O2S2/c1-12-4-5-13-14(10-12)26-16(15(13)17(23)24-2)21-18(25)20-6-3-8-22-9-7-19-11-22/h7,9,11-12H,3-6,8,10H2,1-2H3,(H2,20,21,25)/t12-/m0/s1