methyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(4-methyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-methylpyrimidin-2-yl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C16H18N4O2S2 MolecularWeight: 362.46972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CC1=NC(=NC=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C16H18N4O2S2/c1-9-7-8-17-15(18-9)20-16(23)19-13-12(14(21)22-2)10-5-3-4-6-11(10)24-13/h7-8H,3-6H2,1-2H3,(H2,17,18,19,20,23)