5-(4-bromophenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
Basic information
- CAS
312946-33-1- Standard SMILES
O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12- InChIKey
NTAJPZDBKREMIK-UHFFFAOYSA-N- Molecular formula
- C12H7BrN2OS2
- Average molar mass
- 339.2 g/mol
- Monoisotopic mass
- 337.91832
Names & identifiers
- Preferred name
- 5-(4-bromophenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
- IUPAC
- 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
- English name
- 5-(4-bromophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-ol
- Molecular formula
- C12H7BrN2OS2
- Molecular weight
- 339.23
Names & synonyms
312946-33-15-(4-bromophenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-oneThieno[2,3-d]pyrimidin-4(1H)-one, 5-(4-bromophenyl)-2,3-dihydro-2-thioxo-ChemDiv1_004339MLS001179293CHEMBL1901553HMS599F055-(4-bromophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-olDTXSID601320235HMS2795G17STK564998
Show more names
AKOS003681615AKOS005490761SMR000476029EU-0005543AE-848/36199059SR-01000438682SR-01000438682-15-(4-Bromophenyl)-2-sulfanylidene-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
Database identifiers
- CAS
312946-33-1- PubChem CID
- 760037
- DTXSID
DTXSID601320235- ChEMBL
CHEMBL1901553
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 371
Experimental & physicochemical properties
Solubility9.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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