3-Isobutyl-2-mercapto-3H-quinazolin-4-one
Basic information
- CAS
117038-39-8- Standard SMILES
CC(C)Cn1c(=S)[nH]c2ccccc2c1=O- InChIKey
RFGUKOKQKYFARZ-UHFFFAOYSA-N- Molecular formula
- C12H14N2OS
- Average molar mass
- 234.32 g/mol
- Monoisotopic mass
- 234.08268425
Names & identifiers
- Preferred name
- 3-Isobutyl-2-mercapto-3H-quinazolin-4-one
- IUPAC
- 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
- English name
- 2,3-Dihydro-3-(2-methylprop-1-yl)-2-thioxoquinazolin-4(1H)-one, 3-Isobutyl-4-oxo-1,2,3,4-tetrahydro-2-thioxoquinazoline
- Molecular formula
- C12H14N2OS
- Molecular weight
- 234.32
Names & synonyms
117038-39-83-Isobutyl-2-mercapto-3H-quinazolin-4-oneDTXSID40350011RefChem:280128DTXCID203010813-Isobutyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one3-(2-methylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one3-Isobutyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinoneMFCD001757213-(2-methylpropyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one2,3-Dihydro-3-isobutyl-2-thioxoquinazolin-4(1H)-one
Show more names
4(1H)-Quinazolinone, 2,3-dihydro-3-(2-methylpropyl)-2-thioxo-2,3-Dihydro-3-(2-methylprop-1-yl)-2-thioxoquinazolin-4(1H)-one, 3-Isobutyl-4-oxo-1,2,3,4-tetrahydro-2-thioxoquinazoline
3-(2-methylpropyl)-2-thioxo-1,3-dihydroquinazolin-4-one2,3-Dihydro-3-(2-methylprop-1-yl)-2-thioxoquinazolin-4(1H)-one, 3-Isobutyl-4-oxo-1,2,3,4-tetrahydro-TimTec1_001142MLS001004898SCHEMBL9670541CHEMBL14203473-Isobutyl-4-oxo-1,2,3,4-tetrahydro-2-thioxoquinazolineJS-067C
Database identifiers
- CAS
117038-39-8- PubChem CID
- 670685
- DTXSID
DTXSID40350011- ChEMBL
CHEMBL1420347
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 303
Experimental & physicochemical properties
Solubility1.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 211.5 · 211.5~213.5℃
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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