3-(4-Bromophenyl)-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
Basic information
- CAS
1028-39-3- Standard SMILES
O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)cc1- InChIKey
QKAYVYBXACWVEN-UHFFFAOYSA-N- Molecular formula
- C14H9BrN2OS
- Average molar mass
- 333.2 g/mol
- Monoisotopic mass
- 331.9619
Names & identifiers
- Preferred name
- 3-(4-Bromophenyl)-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
- IUPAC
- 3-(4-bromophenyl)-2-sulfanylidene-1H-quinazolin-4-one
- English name
- 3-(4-Bromophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
- Molecular formula
- C14H9BrN2OS
- Molecular weight
- 333.2
Names & synonyms
1028-39-3DTXSID103542483-(4-Bromophenyl)-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-oneRefChem:274405DTXCID403053093-(4-Bromophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one3-(4-Bromophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone3-(4-bromophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one3-(4-bromophenyl)-2-sulfanylidene-1H-quinazolin-4-oneMFCD02046230NSC6397293-(4-bromophenyl)-2-sulfanyl-3-hydroquinazolin-4-one
Show more names
AKOS BBS-000046094(1H)-Quinazolinone, 3-(4-bromophenyl)-2,3-dihydro-2-thioxo-
3-(4-Bromophenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one3-(4-bromophenyl)-2-thioxo-1H-quinazolin-4-oneOprea1_397445Oprea1_524969MLS000717107CHEMBL1447915HMS2663D07BAA02839
Database identifiers
- CAS
1028-39-3- PubChem CID
- 767296
- DTXSID
DTXSID10354248- ChEMBL
CHEMBL1447915- Nikkaji
- J1.948.628A
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Melting point
- 338 · 338-340
- Boiling point
- 472 · 472.0±47.0 °C(Predicted)
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 10.58 · 10.58±0.20(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933599590 · 2933599590
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
- 2933599590
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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