ethyl 4-[[4-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]azepane-1-carboxylate

Systemtic Name: ethyl 4-[[4-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]azepane-1-carboxylate Openeye Name: ethyl 4-[[4-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]azepane-1-carboxylate CAS Name: 4-[[[[4-[(4-fluorophenyl)methylamino]-5-pyrimidinyl]amino]-sulfanylidenemethyl]amino]-1-azepanecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]azepane-1-carboxylate Traditional Name: 4-[[4-[(4-fluorobenzyl)amino]pyrimidin-5-yl]thiocarbamoylamino]azepane-1-carboxylic acid ethyl ester Formula: C21H27FN6O2S MolecularWeight: 446.541483

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCCC(CC1)NC(=S)NC2=CN=CN=C2NCC3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)N1CCCC(CC1)NC(=S)NC2=CN=CN=C2NCC3=CC=C(C=C3)F

InChI

InChI=1S/C21H27FN6O2S/c1-2-30-21(29)28-10-3-4-17(9-11-28)26-20(31)27-18-13-23-14-25-19(18)24-12-15-5-7-16(22)8-6-15/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,23,24,25)(H2,26,27,31)