A1AXB

N-(5-chloro-2-methoxyphenyl)thiourea

Created:	2024-07-10
Last modified:	2025-03-26

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1 entries where A1AXB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of A1AXB

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Chemical Component Summary
Name	N-(5-chloro-2-methoxyphenyl)thiourea
Systematic Name (OpenEye OEToolkits)	1-(5-chloranyl-2-methoxy-phenyl)thiourea
Formula	C₈ H₉ Cl N₂ O S
Molecular Weight	216.688
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(Cl)cc1NC(N)=S
SMILES	CACTVS	3.385	COc1ccc(Cl)cc1NC(N)=S
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1NC(=S)N)Cl
Canonical SMILES	CACTVS	3.385	COc1ccc(Cl)cc1NC(N)=S
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1NC(=S)N)Cl
InChI	InChI	1.06	InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
InChIKey	InChI	1.06	SEMNHAXMORNHNR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	95235, 2732660
ChEBI	CHEBI:195040

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.