Basic information
- CAS
5339-39-9- Standard SMILES
N#CSc1ccc(Nc2ccc(SC#N)cc2)cc1- InChIKey
DMKMFHSGKUDHOD-UHFFFAOYSA-N- Molecular formula
- C14H9N3S2
- Average molar mass
- 283.4 g/mol
- Monoisotopic mass
- 283.02378965
Names & identifiers
- Preferred name
- p,p'-Dithiocyanatodiphenylamine
- IUPAC
- [4-(4-thiocyanatoanilino)phenyl] thiocyanate
- English name
- Di(thiocyanic acid)4,4'-iminodiphenyl ester
- Molecular formula
- C14H9N3S2
- Molecular weight
- 283.37
Names & synonyms
5339-39-9Thiocyanic acid, diester with p,p'-iminodiphenolDiphenylamine, 4,4'-dithiocyano-p,p-DithiocyanatodiphenylamineTL 377p,p'-DithiocyanatodiphenylamineThiocyanic acid, iminodi-4,1-phenylene esterNSC 3514BRN 33619367AGE5581UOAI3-18233NSC-3514
Show more names
Di(thiocyanic acid)4,4'-iminodiphenyl ester
UNII-7AGE5581UODTXSID002015503-13-00-01260 (Beilstein Handbook Reference)THIOCYANIC ACID, C,C'-(IMINODI-4,1-PHENYLENE) ESTERRefChem:169250DTXCID301240414,4'-Di(thiocyano)diphenylamineWLN: NCSR DMR DSCN
Database identifiers
- CAS
5339-39-9- PubChem CID
- 79267
- DTXSID
DTXSID00201550- UNII
- 7AGE5581UO
- Nikkaji
- J48.845C
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Density
- 1.3772 · 1.3772 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- FDA UNII
- 7 AGE5581UO · 7AGE5581UO
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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