PIBTU   

GtoPdb Ligand ID: 5246

Synonyms: 1,3-PB-ITU
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 150.34
Molecular weight 282.1
XLogP 2.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=N)SCCc1cccc(c1)CCSC(=N)N
Isomeric SMILES NC(=N)SCCc1cccc(c1)CCSC(=N)N
InChI InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
InChI Key YEUSLPIIQGZHQB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide
Synonyms
1,3-PB-ITU
Database Links
CAS Registry No. 157254-42-7
ChEMBL Ligand CHEMBL107201
GtoPdb PubChem SID 178101930
PubChem CID 1331
RCSB PDB Ligand 3BT
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