Basic information
- CAS
42076-14-2- Standard SMILES
N#CCCn1c(=S)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3- InChIKey
JJOZXYLUCLPELL-UHFFFAOYSA-N- Molecular formula
- C19H17N3OS2
- Average molar mass
- 367.5 g/mol
- Monoisotopic mass
- 367.08130452
Names & identifiers
- Preferred name
- 3,4,5,6,7,8-Hexahydro-4-oxo-3-phenyl-2-thioxo[1]benzothieno[2,3-d]pyrimidine-1(2H)-propanenitrile
- IUPAC
- 3-(4-oxo-3-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile
Names & synonyms
DTXSID301115625AKOS0036205823,4,5,6,7,8-Hexahydro-4-oxo-3-phenyl-2-thioxo[1]benzothieno[2,3-d]pyrimidine-1(2H)-propanenitrile42076-14-2ST509993653-(4-Oxo-3-phenyl-2-sulfanylidene-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)propanenitrile3-(4-oxo-3-phenyl-2-thioxo-1,3,5,6,7,8-hexahydrobenzo[b]thiopheno[2,3-d]pyrimi dinyl)propanenitrile
Database identifiers
- CAS
42076-14-2- PubChem CID
- 21176166
- DTXSID
DTXSID301115625
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 595
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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