Basic information
- CAS
200404-07-5- Standard SMILES
CSc1ccc(NC(=O)Nc2ccc(N=Nc3ccccc3)cc2)cc1- InChIKey
NJIGGNLWHBFMDE-UHFFFAOYSA-N- Molecular formula
- C20H18N4OS
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.12013238
Names & identifiers
- Preferred name
- 1-(4-(Methylthio)phenyl)-3-(4-(phenylazo)phenyl)urea
- IUPAC
- 1-(4-methylsulfanylphenyl)-3-(4-phenyldiazenylphenyl)urea
- English name
- 1-(4-(Methylthio)phenyl)-3-(4-(phenylazo)phenyl)urea
- Molecular formula
- C20H18N4OS
- Molecular weight
- 362.45
Names & synonyms
NSC142270SCHEMBL1514546SCHEMBL15145471-(4-(methylthio)phenyl)-3-(4-(phenylazo)phenyl)ureaDTXSID001039557AKOS024432630NSC-142270200404-07-5Urea, N-[4-(methylthio)phenyl]-N'-[4-(2-phenyldiazenyl)phenyl]-Urea, N-[4-(methylthio)phenyl]-N′-[4-(2-phenyldiazenyl)phenyl]-
Database identifiers
- CAS
200404-07-5- PubChem CID
- 285403
- DTXSID
DTXSID001039557
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 91.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Boiling point
- 471.139 · 471.139±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.213 · 1.213±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.651 · 13.651±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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