burimamide   Click here for help

GtoPdb Ligand ID: 1229

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 84.83
Molecular weight 262.13
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CNC(=S)NCCCCc1cccc2c1cn[nH]2
Isomeric SMILES CNC(=S)NCCCCc1cccc2c1cn[nH]2
InChI InChI=1S/C13H18N4S/c1-14-13(18)15-8-3-2-5-10-6-4-7-12-11(10)9-16-17-12/h4,6-7,9H,2-3,5,8H2,1H3,(H,16,17)(H2,14,15,18)
InChI Key TXQIYKPZFOKCHA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-(1H-indazol-4-yl)butyl]-3-methylthiourea
Database Links Click here for help
CAS Registry No. 34970-69-9 (source: Scifinder)
GtoPdb PubChem SID 135650034
PubChem CID 5311293
Search Google for chemical match using the InChIKey TXQIYKPZFOKCHA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TXQIYKPZFOKCHA
Search UniChem for chemical match using the InChIKey TXQIYKPZFOKCHA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone TXQIYKPZFOKCHA
Wikipedia Burimamide