VUF 8328   Click here for help

GtoPdb Ligand ID: 1246

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 3
Rotatable bonds 5
Topological polar surface area 103.85
Molecular weight 184.08
XLogP 0.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)SCCCc1cnc[nH]1
Isomeric SMILES NC(=N)SCCCc1cnc[nH]1
InChI InChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11)
InChI Key QJUVWGBVEFRHCN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(1H-imidazol-5-yl)propyl carbamimidothioate
Database Links Click here for help
BindingDB Ligand 22912
CAS Registry No. 102203-17-8 (source: Scifinder)
ChEMBL Ligand CHEMBL281576
GtoPdb PubChem SID 135651313
PubChem CID 10176414
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