JYL1421   Click here for help

GtoPdb Ligand ID: 4230

Synonyms: JYL-1421 | SC-0030 | SC0030
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 110.7
Molecular weight 423.15
XLogP 4.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES S=C(NCc1ccc(cc1)C(C)(C)C)NCc1ccc(c(c1)F)NS(=O)(=O)C
Isomeric SMILES S=C(NCc1ccc(cc1)C(C)(C)C)NCc1ccc(c(c1)F)NS(=O)(=O)C
InChI InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
InChI Key DUHBVFMCIJLUJX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(4-tert-butylphenyl)methyl]-1-[(3-fluoro-4-methanesulfonamidophenyl)methyl]thiourea
Synonyms Click here for help
JYL-1421 | SC-0030 | SC0030
Database Links Click here for help
CAS Registry No. 401907-26-4 (source: Scifinder)
ChEMBL Ligand CHEMBL388824
GtoPdb PubChem SID 178101047
PubChem CID 10295883
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