7-[(1H-Benzimidazol-2-ylthio)methyl]-2-(methylthio)-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
Basic information
- CAS
931720-95-5- Standard SMILES
CSc1nn2c(=O)cc(CSc3nc4ccccc4[nH]3)nc2s1- InChIKey
NIXDHDBRCULGIO-UHFFFAOYSA-N- Molecular formula
- C14H11N5OS3
- Average molar mass
- 361.5 g/mol
- Monoisotopic mass
- 361.01257351
Names & identifiers
- Preferred name
- 7-[(1H-Benzimidazol-2-ylthio)methyl]-2-(methylthio)-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
- IUPAC
- 7-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Names & synonyms
7-{[(1H-Benzimidazol-2-yl)sulfanyl]methyl}-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-oneDTXSID001117941AKOS001841778CCG-1352647-[(1H-Benzimidazol-2-ylthio)methyl]-2-(methylthio)-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one931720-95-57-[(1H-1,3-BENZODIAZOL-2-YLSULFANYL)METHYL]-2-(METHYLSULFANYL)-5H-[1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-5-ONE
Database identifiers
- CAS
931720-95-5- PubChem CID
- 20874005
- DTXSID
DTXSID001117941
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 605
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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