3-Allyl-2-mercapto-3H-quinazolin-4-one
Basic information
- CAS
21263-59-2- Standard SMILES
C=CCn1c(=S)[nH]c2ccccc2c1=O- InChIKey
SJUBWTIKDYWHEB-UHFFFAOYSA-N- Molecular formula
- C11H10N2OS
- Average molar mass
- 218.28 g/mol
- Monoisotopic mass
- 218.05138412
Names & identifiers
- Preferred name
- 3-Allyl-2-mercapto-3H-quinazolin-4-one
- IUPAC
- 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
- English name
- 3-Allyl-2-mercapto-3H-quinazolin-4-one
- Molecular formula
- C11H10N2OS
- Molecular weight
- 218.27
Names & synonyms
3-Allyl-2-mercapto-3H-quinazolin-4-oneDTXSID20349706RefChem:496617DTXCID20300776103-111-321263-59-23-allyl-2-mercaptoquinazolin-4(3H)-one3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one3-allyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one3-Allyl-2-mercapto-4(3H)-quinazolinoneMLS000071463
Show more names
AKOS BBR-002217AKOS BBS-00000566TIMTEC-BB SBB012420CHEMBRDG-BB 57279663-allyl-2-thioxo-1H-quinazolin-4-one3-ALLYL-2-MERCAPTO-3H-QUINAZOLIN-4-ONEc3-ALLYL-1,2-DIHYDRO-2-THIOXO-4(3H)-QUINAZOLINONE
ZINC347329MFCD00222775SMR0000592403-prop-2-enyl-2-sulfanyl-3-hydroquinazolin-4-one4(3H)-quinazolinone, 2-mercapto-3-(2-propenyl)-3-prop-2-enyl-2-thioxo-1,3-dihydroquinazolin-4-oneF0183-00613-(Prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
Database identifiers
- CAS
21263-59-2- PubChem CID
- 657947
- DTXSID
DTXSID20349706- ChEMBL
CHEMBL1324043- EC Number
- 103-111-3
- Nikkaji
- J2.203.527D
Properties
Computed structural properties
- XLogP
- 1.9
- 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
- 303
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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