phenylthiocarbamide   Click here for help

GtoPdb Ligand ID: 12496

Synonyms: 1-Phenylthiourea | N-Phenylthiourea | phenylthiourea
PDB Ligand
Compound class: Natural product
Comment: Genetic variants of the TAS2R38 gene determine whether this compound is sensed as bitter-tasting or tasteless.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 70.14
Molecular weight 152.22
XLogP 0.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC=C(C=C1)NC(=S)N
Isomeric SMILES C1=CC=C(C=C1)NC(=S)N
InChI InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
InChI Key FULZLIGZKMKICU-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
phenylthiourea
Synonyms Click here for help
1-Phenylthiourea | N-Phenylthiourea | phenylthiourea
Database Links Click here for help
Specialist databases
GPCRdb Ligand phenylthiocarbamide
Other databases
BindingDB Ligand 50240041
ChEBI CHEBI:46261
ChEMBL Ligand CHEMBL263376
DrugBank Ligand DB03694
GtoPdb PubChem SID 479821286
PubChem CID 676454
RCSB PDB Ligand URS
Search Google for chemical match using the InChIKey FULZLIGZKMKICU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FULZLIGZKMKICU
UniChem Compound Search for chemical match using the InChIKey FULZLIGZKMKICU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FULZLIGZKMKICU-UHFFFAOYSA-N