ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(diethylcarbamothioylsulfanylmethyl)pyrimidine-5-carboxylate

Systemtic Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(diethylcarbamothioylsulfanylmethyl)pyrimidine-5-carboxylate Openeye Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(diethylcarbamothioylsulfanylmethyl)pyrimidine-5-carboxylate CAS Name: 2-(1,3-benzoxazol-2-ylamino)-4-[[[diethylamino(sulfanylidene)methyl]thio]methyl]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(diethylcarbamothioylsulfanylmethyl)pyrimidine-5-carboxylate Traditional Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(diethylthiocarbamoylthio)methyl]pyrimidine-5-carboxylic acid ethyl ester Formula: C20H23N5O3S2 MolecularWeight: 445.55832

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=S)SCC1=NC(=NC=C1C(=O)OCC)NC2=NC3=CC=CC=C3O2

Isomeric SMILES

CCN(CC)C(=S)SCC1=NC(=NC=C1C(=O)OCC)NC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C20H23N5O3S2/c1-4-25(5-2)20(29)30-12-15-13(17(26)27-6-3)11-21-18(22-15)24-19-23-14-9-7-8-10-16(14)28-19/h7-11H,4-6,12H2,1-3H3,(H,21,22,23,24)