A1CU4

N-(2,6-dimethylphenyl)-N'-[(pyridin-3-yl)methyl]thiourea

Created:	2025-09-23
Last modified:	2026-02-18

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1 entries where A1CU4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

2D diagram of A1CU4

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Chemical Component Summary
Name	N-(2,6-dimethylphenyl)-N'-[(pyridin-3-yl)methyl]thiourea
Systematic Name (OpenEye OEToolkits)	1-(2,6-dimethylphenyl)-3-(pyridin-3-ylmethyl)thiourea
Formula	C₁₅ H₁₇ N₃ S
Molecular Weight	271.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cccc(C)c1NC(=S)NCc1cccnc1
SMILES	CACTVS	3.385	Cc1cccc(C)c1NC(=S)NCc2cccnc2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1NC(=S)NCc2cccnc2)C
Canonical SMILES	CACTVS	3.385	Cc1cccc(C)c1NC(=S)NCc2cccnc2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1NC(=S)NCc2cccnc2)C
InChI	InChI	1.06	InChI=1S/C15H17N3S/c1-11-5-3-6-12(2)14(11)18-15(19)17-10-13-7-4-8-16-9-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKey	InChI	1.06	SNBGGOJNZMNJDZ-UHFFFAOYSA-N

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.