Basic information
- CAS
475046-11-8- Standard SMILES
O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2ccccc2)nc2ccccn12- InChIKey
YZIXOQYJDWTPGR-HZHRSRAPSA-N- Molecular formula
- C22H17N5OS2
- Average molar mass
- 431.5 g/mol
- Monoisotopic mass
- 431.08745253
Names & identifiers
- Preferred name
- 4-Oxo-2-(phenylsulfanyl)-4H-pyrido[1,2-A]pyrimidine-3-carbaldehyde N-phenylthiosemicarbazone
- IUPAC
- 1-[(E)-(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]-3-phenylthiourea
- English name
- 4-Oxo-2-(phenylsulfanyl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde N-phenylthiosemicarbazone
- Molecular formula
- C22H17N5OS2
- Molecular weight
- 431.54
Names & synonyms
AKOS0244237404-OXO-2-(PHENYLSULFANYL)-4H-PYRIDO[1,2-A]PYRIMIDINE-3-CARBALDEHYDE N-PHENYLTHIOSEMICARBAZONEHydrazinecarbothioamide, 2-[[4-oxo-2-(phenylthio)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-N-phenyl-
Database identifiers
- CAS
475046-11-8- PubChem CID
- 9649366
- EC Number
- 140-030-2
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 817
Physicochemical properties
- Boiling point
- 570.756 · 570.756±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.338 · 1.338±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.913 · 9.913±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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