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78W

Summary
Name:2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
Formula:C17 H13 Cl2 F N2 O2 S
Formal charge:0
Formula weight:399.267 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.52-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24)
InChIKeyInChI1.03WKKVCWKOLYDIGO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
SMILESCACTVS3.385CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.5CC(=O)CS/C(=N/c1ccc(cc1)Cl)/NC(=O)c2c(cccc2Cl)F
SMILESOpenEye OEToolkits2.0.5CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c(cccc2Cl)F

223166

PDB entries from 2024-07-31

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