IET

1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

Created: 2001-12-03
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count12
2D diagram of IET
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA
Systematic Name (OpenEye OEToolkits)3-(4-cyanophenyl)-1-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea
FormulaC16 H12 Cl2 N4 S
Molecular Weight363.264
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc2ccc(C#N)cc2
SMILESCACTVS3.341Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
SMILESOpenEye OEToolkits1.5.0c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl
Canonical SMILESCACTVS3.341 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl
InChIInChI1.03 InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
InChIKeyInChI1.03 NWKJBFSBEAMDBE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07961 
Name1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea
Groups experimental
Synonyms1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea

Drug Targets

NameTarget SequencePharmacological ActionActions
Gag-Pol polyproteinMGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 448514, 5496892, 5482427, 3003217
ChEMBL CHEMBL303457