6-heptyl-2-sulfanylidene-1H-pyrimidin-4-one
Basic information
- CAS
53554-46-4- Standard SMILES
CCCCCCCc1cc(=O)[nH]c(=S)[nH]1- InChIKey
MTRAJDWJDQTNEO-UHFFFAOYSA-N- Molecular formula
- C11H18N2OS
- Average molar mass
- 226.34 g/mol
- Monoisotopic mass
- 226.11398438
Names & identifiers
- Preferred name
- 6-heptyl-2-sulfanylidene-1H-pyrimidin-4-one
- IUPAC
- 6-heptyl-2-sulfanylidene-1H-pyrimidin-4-one
Names & synonyms
53554-46-46-heptyl-2-sulfanylidene-1H-pyrimidin-4-one6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-oneNSC363872SCHEMBL8944115DTXSID30409168NSC-363872DS-0090606-Heptyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
Database identifiers
- CAS
53554-46-4- PubChem CID
- 5175151
- DTXSID
DTXSID30409168
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
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Related reactions
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Compound notes
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