A1CUP

N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea

Created:	2025-09-19
Last modified:	2026-02-18

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1 entries where A1CUP 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 A1CUP

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Chemical Component Summary
Name	N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea
Systematic Name (OpenEye OEToolkits)	1-(2,4-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea
Formula	C₁₅ H₁₇ N₃ S
Molecular Weight	271.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
SMILES	CACTVS	3.385	Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2
Canonical SMILES	CACTVS	3.385	Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2
InChI	InChI	1.06	InChI=1S/C15H17N3S/c1-11-3-4-14(12(2)9-11)18-15(19)17-10-13-5-7-16-8-6-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKey	InChI	1.06	AVMBVPJDQAVSAV-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.