thioperamide   Click here for help

GtoPdb Ligand ID: 1267

Synonyms: MR 12842
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 76.04
Molecular weight 292.17
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES S=C(N1CCC(CC1)c1cnc[nH]1)NC1CCCCC1
Isomeric SMILES S=C(N1CCC(CC1)c1cnc[nH]1)NC1CCCCC1
InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
InChI Key QKDDJDBFONZGBW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclohexyl-4-(3H-imidazol-4-yl)piperidine-1-carbothioamide
Synonyms Click here for help
MR 12842
Database Links Click here for help
BindingDB Ligand 22914
CAS Registry No. 106243-16-7 (source: Scifinder)
ChEMBL Ligand CHEMBL260374
GtoPdb PubChem SID 135651258
PubChem CID 3035905
RCSB PDB Ligand FJZ
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Wikipedia Thioperamide

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Tocris
Thioperamide
Cat. No. 0644