Basic information
- CAS
63586-34-5- Standard SMILES
CCCn1c(=S)[nH]c2ccccc2c1=O- InChIKey
NJLIXBFSTLACFC-UHFFFAOYSA-N- Molecular formula
- C11H12N2OS
- Average molar mass
- 220.29 g/mol
- Monoisotopic mass
- 220.06703418
Names & identifiers
- Preferred name
- 3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
- IUPAC
- 3-propyl-2-sulfanylidene-1H-quinazolin-4-one
- English name
- 1,2-Dihydro-3-propyl-2-thioxo-4(3H)-quinazolinone
- Molecular formula
- C11H12N2OS
- Molecular weight
- 220.29
Names & synonyms
63586-34-53-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one2-Mercapto-3-propyl-3H-quinazolin-4-one3-propyl-2-sulfanylidene-1H-quinazolin-4-one3-propyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one3-propyl-2-sulfanyl-3,4-dihydroquinazolin-4-oneNSC150547MLS000672116orb3022610CHEMBL1372327SCHEMBL24340312DTXSID60359627
Show more names
4(1H)-Quinazolinone, 2,3-dihydro-3-propyl-2-thioxo-
1,2-DIHYDRO-3-PROPYL-2-THIOXO-4(3H)-QUINAZOLINONEHMS1784L02HMS2636I06HMS3360K12MFCD00087299SBB042530STL036424STL087623
Database identifiers
- CAS
63586-34-5- PubChem CID
- 976780
- DTXSID
DTXSID60359627- ChEMBL
CHEMBL1372327
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Melting point
- 195.6 · 195.6-196.6 °C
- Boiling point
- 349.7 · 349.7±25.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 11.28 · 11.28±0.20(Predicted)
Chemistry & industry
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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