5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
Basic information
- CAS
27285-09-2- Standard SMILES
O=c1[nH]c(=O)c2c3c(sc2[nH]1)CCCC3- InChIKey
FLBUBMOKRJJLKX-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2S
- Average molar mass
- 222.27 g/mol
- Monoisotopic mass
- 222.04629874
Names & identifiers
- Preferred name
- 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
- IUPAC
- 5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
- English name
- 1,2,3,4,5,6,7,8-Octahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2,4-dione
- Molecular formula
- C10H10N2O2S
- Molecular weight
- 222.26
Names & synonyms
27285-09-25,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dioneMFCD00106578NSC1533335,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dioneOprea1_111941Oprea1_838874SCHEMBL6721132SCHEMBL15868412DTXSID80302751FLBUBMOKRJJLKX-UHFFFAOYSA-N
Show more names
Reaxys ID: 270345375,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-diol1,2,3,4,5,6,7,8-Octahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2,4-dione[1]Benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, 5,6,7,8-tetrahydro-2,4-Dioxo-1,2,3,4,5,6,7,8-octahydro--1-benzothienopyrimidine8-Thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione , 95+%
HMS3433K09STK282267STL043091AKOS000280034AKOS005696840NSC-153333SY413776CS-0333392
Database identifiers
- CAS
27285-09-2- PubChem CID
- 290241
- DTXSID
DTXSID80302751
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Melting point
- 321 °C · 321 °C(Solv: acetic acid (64-19-7))
- Density
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- pka
- 11.03 · 11.03±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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