5,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione
Basic information
- CAS
37471-07-1- Standard SMILES
S=c1[nH]c(=S)c2c3c(sc2[nH]1)CCCC3- InChIKey
RFLZZNSIZFIULO-UHFFFAOYSA-N- Molecular formula
- C10H10N2S3
- Average molar mass
- 254.4 g/mol
- Monoisotopic mass
- 254.00061185
Names & identifiers
- Preferred name
- 5,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione
- IUPAC
- 5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dithione
- English name
- 5,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione
- Molecular formula
- C10H10N2S3
- Molecular weight
- 254.39
Names & synonyms
37471-07-15,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dithione5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dithione8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene-3,5-dithiol5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dithioneCHEMBL1240587DTXSID90357010STL307886AKOS001047614AKOS008029350AKOS030750964
Show more names
[1]Benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dithione, 5,6,7,8-tetrahydro-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7)-diene-3,5-dithione
CCG-238358EBC-656428SDCCGSBI-0661273.P001ST088745CS-0219979EN300-05467G34618AK-968/37171030
Database identifiers
- CAS
37471-07-1- PubChem CID
- 840128
- DTXSID
DTXSID90357010- ChEMBL
CHEMBL1240587
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Melting point
- 265 · 265-266 °C(Solv: ethanol (64-17-5); benzene (71-43-2))
- Boiling point
- 441.1 · 441.1±55.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 7.16 · 7.16±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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