5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
Basic information
- CAS
371215-98-4- Standard SMILES
CCC1(CC)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21- InChIKey
YLYIABHKKTUWPT-UHFFFAOYSA-N- Molecular formula
- C16H18N2OS
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.11398438
Names & identifiers
- Preferred name
- 5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
- IUPAC
- 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
- English name
- 5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
- Molecular formula
- C16H18N2OS
- Molecular weight
- 286.39
Names & synonyms
5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one371215-98-45,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-oneZINC00477507Oprea1_608974MLS001179574CHEMBL2133618DTXSID001332058HMS2780E05STK722066AKOS005524042SMR000476470
Show more names
Benzo[h]quinazolin-4(1H)-one, 5,5-diethyl-2,3,5,6-tetrahydro-2-thioxo-
AJ-292/133303095,5-Diethyl-2-sulfanylidene-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
Database identifiers
- CAS
371215-98-4- PubChem CID
- 899350
- DTXSID
DTXSID001332058- ChEMBL
CHEMBL2133618
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 479
Experimental & physicochemical properties
Solubility27.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 7.99 · 7.99±0.40(Predicted)
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Compound notes
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