Propanenitrile, 3-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]-
Basic information
- CAS
40277-60-9- Standard SMILES
N#CCCSc1ncnc2sc3c(c12)CCCC3- InChIKey
SRJHJLJAOKKQSZ-UHFFFAOYSA-N- Molecular formula
- C13H13N3S2
- Average molar mass
- 275.4 g/mol
- Monoisotopic mass
- 275.05508977
Names & identifiers
- Preferred name
- Propanenitrile, 3-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]-
- IUPAC
- 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
Names & synonyms
DTXSID301133645Propanenitrile, 3-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]-40277-60-93-[(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]propanenitrile
Database identifiers
- CAS
40277-60-9- PubChem CID
- 4356953
- DTXSID
DTXSID301133645
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 340
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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