ethyl 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]carbamothioylamino]butanoate

Systemtic Name: ethyl 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]carbamothioylamino]butanoate Openeye Name: ethyl 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]carbamothioylamino]butanoate CAS Name: 3-[[[[4-[4-(2-fluorophenyl)-1-piperazinyl]-5-pyrimidinyl]amino]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-5-yl]carbamothioylamino]butanoate Traditional Name: 3-[[4-[4-(2-fluorophenyl)piperazino]pyrimidin-5-yl]thiocarbamoylamino]butyric acid ethyl ester Formula: C21H27FN6O2S MolecularWeight: 446.541483

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)NC(=S)NC1=CN=CN=C1N2CCN(CC2)C3=CC=CC=C3F

Isomeric SMILES

CCOC(=O)CC(C)NC(=S)NC1=CN=CN=C1N2CCN(CC2)C3=CC=CC=C3F

InChI

InChI=1S/C21H27FN6O2S/c1-3-30-19(29)12-15(2)25-21(31)26-17-13-23-14-24-20(17)28-10-8-27(9-11-28)18-7-5-4-6-16(18)22/h4-7,13-15H,3,8-12H2,1-2H3,(H2,25,26,31)