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Basic information
- CAS
4968-47-2- Standard SMILES
CCCCSC1N=NC(=O)NC1=O- InChIKey
TWKNNDREUIYLEO-UHFFFAOYSA-N- Molecular formula
- C7H11N3O2S
- Average molar mass
- 201.25 g/mol
- Monoisotopic mass
- 201.05719778
Names & identifiers
- Preferred name
- as-Triazine-3,5(2H,4H)-dione, 6-(butylthio)-
- IUPAC
- 6-butylsulfanyl-6H-1,2,4-triazine-3,5-dione
- English name
- 6-(butylsulfanyl)-1,2,4-triazine-3,5(2H,4H)-dione
- Molecular formula
- C7H11N3O2S
- Molecular weight
- 201.25
Names & synonyms
6-Butylthio-6-azauracilNSC 107686BRN 08829086-(Butylthio)-as-triazine-3,5(2H,4H)-dioneas-Triazine-3,5(2H,4H)-dione, 6-(butylthio)-RefChem:3201934968-47-26-(BUTYLTHIO)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE1,2,4-Triazine-3,5(2H,4H)-dione, 6-(butylthio)-6-(butylsulfanyl)-1,2,4-triazine-3,5(2H,4H)-dione
Database identifiers
- CAS
4968-47-2- PubChem CID
- 97242
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 6.88 · 6.88±0.40(Predicted)
Chemistry & industry
Suppliers5 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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