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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL348856
CHEMBL348856
Compound Name 4,4'-THIODIANILINE
ChEMBL Synonyms 3-[(4-Aminophenyl)Thio]Aniline | 4,4'-Thiodianiline
Max Phase 0
Trade Names
Molecular Formula C12H12N2S

Additional synonyms for CHEMBL348856 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(Sc2ccc(N)cc2)cc1
Standard InChI InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12 ...
Download InChI
Standard InChI Key ICNFHJVPAJKPHW-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL348856

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
216.3 216.0721 2.46 2 77.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 2 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.55 2.18 2.18 2 15 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL348856. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ICNFHJVPAJKPHW-UHFFFAOYSA-N
PubChem SID: 124890830 SID: 144213966 SID: 17389711 SID: 26752988 SID: 87334332
Wikipedia 4,4%27-Thiodianiline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL348856



ACToR 139-65-1
ChEBI 82374
eMolecules 498054
EPA CompTox Dashboard DTXSID9021344
FDA SRS 6GGU990BQF
IBM Patent System EB3EADBCBC4939F34A5F10774C24E405 5359C440829A37487C6AB0F21E7494A1
KEGG Ligand C19303
Mcule MCULE-8747149875
MolPort MolPort-000-643-736
Nikkaji J5.645F
NMRShiftDB 20198905
PubChem 8765
PubChem: Thomson Pharma 14770027
SureChEMBL SCHEMBL49068
ZINC ZINC00225617

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ICNFHJVPAJKPHW-UHFFFAOYSA-N spacer
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