thio-BCTC   Click here for help

GtoPdb Ligand ID: 2473

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 63.49
Molecular weight 388.15
XLogP 6.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES S=C(N1CCN(CC1)c1ncccc1Cl)Nc1ccc(cc1)C(C)(C)C
Isomeric SMILES S=C(N1CCN(CC1)c1ncccc1Cl)Nc1ccc(cc1)C(C)(C)C
InChI InChI=1S/C20H25ClN4S/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
InChI Key ODPJGEXSZMHIBU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carbothioamide
Database Links Click here for help
GtoPdb PubChem SID 53800995
PubChem CID 21037647
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