thiochrome   Click here for help

GtoPdb Ligand ID: 348

Synonyms: thiachrome
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 2
Topological polar surface area 91.54
Molecular weight 262.09
XLogP 1.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)C
Isomeric SMILES OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)C
InChI InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3
InChI Key GTQXMAIXVFLYKF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol
Synonyms Click here for help
thiachrome
Database Links Click here for help
CAS Registry No. 92-35-3 (source: NCI)
GtoPdb PubChem SID 135651256
PubChem CID 66706
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