iodophenpropit   Click here for help

GtoPdb Ligand ID: 1266

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 9
Topological polar surface area 92.03
Molecular weight 416.05
XLogP 2.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(SCCCc1cnc[nH]1)NCCc1ccc(cc1)I
Isomeric SMILES N[C@H](SCCCc1cnc[nH]1)NCCc1ccc(cc1)I
InChI InChI=1S/C15H21IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11,15,19H,1-2,7-9,17H2,(H,18,20)/t15-/m0/s1
InChI Key UWFACTDPNOOPFV-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S)-1-[3-(3H-imidazol-4-yl)propylsulfanyl]-N-[2-(4-iodophenyl)ethyl]methanediamine
Database Links Click here for help
CAS Registry No. 143407-29-8 (source: Scifinder)
GtoPdb PubChem SID 135650405
PubChem CID 5311186
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Wikipedia Iodophenpropit