A1CUQ

3-(1H-pyrrol-1-yl)benzene-1-carbothioamide

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

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1 entries where A1CUQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	11

2D diagram of A1CUQ

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Chemical Component Summary
Name	3-(1H-pyrrol-1-yl)benzene-1-carbothioamide
Systematic Name (OpenEye OEToolkits)	3-pyrrol-1-ylbenzenecarbothioamide
Formula	C₁₁ H₁₀ N₂ S
Molecular Weight	202.275
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=S)c1cccc(c1)n1cccc1
SMILES	CACTVS	3.385	NC(=S)c1cccc(c1)n2cccc2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccn(c1)c2cccc(c2)C(=S)N
Canonical SMILES	CACTVS	3.385	NC(=S)c1cccc(c1)n2cccc2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccn(c1)c2cccc(c2)C(=S)N
InChI	InChI	1.06	InChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14)
InChIKey	InChI	1.06	LKZUYCBQOPNMNQ-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.