Basic information
- CAS
51550-04-0- Standard SMILES
C=CCn1c(=S)[nH]c2sccc2c1=O- InChIKey
CBGGZFBMKNURDF-UHFFFAOYSA-N- Molecular formula
- C9H8N2OS2
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.00780523
Names & identifiers
- Preferred name
- 3-allyl-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one
- IUPAC
- 3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
- English name
- 3-Allyl-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C9H8N2OS2
- Molecular weight
- 224.3
Names & synonyms
51550-04-03-allyl-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one2,3-Dihydro-3-(2-propen-1-yl)-2-thioxothieno[2,3-d]pyrimidin-4(1H)-oneMLS001018194CHEMBL1549892CBGGZFBMKNURDF-UHFFFAOYSA-DTXSID60368456HMS1783A14HMS2643I16BCA55004
Show more names
Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-3-(2-propen-1-yl)-2-thioxo-
SBB078030AKOS000116790NCGC00663306-01SMR000354452CS-0221079EN300-08302G35078Z55665445
Database identifiers
- CAS
51550-04-0- PubChem CID
- 2393556
- DTXSID
DTXSID60368456- ChEMBL
CHEMBL1549892
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Boiling point
- 362.6 · 362.6±44.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 10.99 · 10.99±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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