ethyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[[(4-methyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-methylpyrimidin-2-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(4-methylpyrimidin-2-yl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C18H22N4O2S2 MolecularWeight: 390.52288

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=NC=CC(=N3)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=NC=CC(=N3)C

InChI

InChI=1S/C18H22N4O2S2/c1-3-24-16(23)14-12-7-5-4-6-8-13(12)26-15(14)21-18(25)22-17-19-10-9-11(2)20-17/h9-10H,3-8H2,1-2H3,(H2,19,20,21,22,25)