ITD

(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate

Created:	2010-10-08
Last modified:	2011-06-04

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4 entries where ITD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	0

2D diagram of ITD

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Chemical Component Summary
Name	(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
Systematic Name (OpenEye OEToolkits)	(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
Formula	C₂₁ H₃₄ N₄ S₂
Molecular Weight	406.651
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2=C1SC=C(N1CC2(C)C)CS\C(=N/C3CCCCC3)NC4CCCCC4
SMILES	CACTVS	3.370	CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4
SMILES	OpenEye OEToolkits	1.7.0	CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
Canonical SMILES	CACTVS	3.370	CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C
InChI	InChI	1.03	InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKey	InChI	1.03	OOSUDWRRWZVFEB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL460491
PubChem	25147749
ChEMBL	CHEMBL460491
CCDC/CSD	YUGQOH

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.