4-Amino-3-prop-2-enylquinazoline-2-thione
Basic information
- CAS
53486-62-7- Standard SMILES
C=CCn1c(N)c2ccccc2nc1=S- InChIKey
VRJVEJGGOUCASM-UHFFFAOYSA-N- Molecular formula
- C11H11N3S
- Average molar mass
- 217.29 g/mol
- Monoisotopic mass
- 217.06736854
Names & identifiers
- Preferred name
- 4-Amino-3-prop-2-enylquinazoline-2-thione
- IUPAC
- 4-amino-3-prop-2-enylquinazoline-2-thione
- English name
- 3-Allyl-4-imino-3,4-dihydro-2(1H)-quinazolinethione
- Molecular formula
- C11H11N3S
- Molecular weight
- 217.29
Names & synonyms
53486-62-74-amino-3-prop-2-enylquinazoline-2-thione4-imino-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2-thioneOprea1_6893963-allyl-4-imino-3,4-dihydro-2(1H)-quinazolinethioneSCHEMBL9414684DTXSID20363008AKOS0050862963-Allyl-4-aminoquinazoline-2(3H)-thione2R-01554-Amino-3-(prop-2-en-1-yl)quinazoline-2(3H)-thione2(1H)-Quinazolinethione, 3,4-dihydro-4-imino-3-(2-propen-1-yl)-
Database identifiers
- CAS
53486-62-7- PubChem CID
- 1472286
- DTXSID
DTXSID20363008
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 73.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Melting point
- 187 °C · 187 °C(Solv: water (7732-18-5); ethanol (64-17-5))
- Boiling point
- 330.5 · 330.5±35.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 11.01 · 11.01±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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