IET

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

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

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-(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
Formula	C₁₆ H₁₂ Cl₂ N₄ S
Molecular Weight	363.264
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc2ccc(C#N)cc2
SMILES	CACTVS	3.341	Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl
Canonical SMILES	CACTVS	3.341	Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	NWKJBFSBEAMDBE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07961
Name	1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea
Groups	experimental
Synonyms	1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	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