2-mercapto-3-(4-methoxyphenyl)quinazolin-4(3H)-one
Basic information
- CAS
1031-88-5- Standard SMILES
COc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1- InChIKey
FMFXCPZRAWGWGX-UHFFFAOYSA-N- Molecular formula
- C15H12N2O2S
- Average molar mass
- 284.3 g/mol
- Monoisotopic mass
- 284.0619488
Names & identifiers
- Preferred name
- 2-mercapto-3-(4-methoxyphenyl)quinazolin-4(3H)-one
- IUPAC
- 3-(4-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
- English name
- 2-Mercapto-3-(4-methoxyphenyl)quinazolin-4(3H)-one
- Molecular formula
- C15H12N2O2S
- Molecular weight
- 284.33
Names & synonyms
1031-88-52-mercapto-3-(4-methoxyphenyl)quinazolin-4(3H)-one3-(4-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one3-(4-methoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one2,3-Dihydro-3-(4-methoxyphenyl)-2-thioxo-4(1H)-quinazolinone3-(4-methoxyphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one3-(4-Methoxyphenyl)-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one3-(4-methoxyphenyl)-2-sulfanyl-3-hydroquinazolin-4-oneNSC150536TimTec1_005273Oprea1_396842Oprea1_416833
Show more names
3-(4-METHOXY-PHENYL)-2-THIOXO-2,3-DIHYDRO-1H-QUINAZOLIN-4-ONE4(1H)-Quinazolinone, 2,3-dihydro-3-(4-methoxyphenyl)-2-thioxo-
Oprea1_791972CHEMBL524987SCHEMBL6278489SCHEMBL9672724DTXSID00350395HMS1548P153-(4-methoxyphenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinoneBAA03188
Database identifiers
- CAS
1031-88-5- PubChem CID
- 677929
- DTXSID
DTXSID00350395- ChEMBL
CHEMBL524987
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 73.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 393
Experimental & physicochemical properties
LogP2.67
Physicochemical properties
- Melting point
- 275 °C · 275 °C
- Boiling point
- 466.4 · 466.4±47.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 11.31 · 11.31±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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