1-Propoxymethyl-6-(phenylthio)thymine

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Basic information

CAS: 133563-27-6
Standard SMILES: CCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: VLJGNNUWYMFUAN-UHFFFAOYSA-N
Molecular formula: C15H18N2O3S
Average molar mass: 306.4 g/mol
Monoisotopic mass: 306.10381361

Names & identifiers

Preferred name: 1-Propoxymethyl-6-(phenylthio)thymine
IUPAC: 5-methyl-6-phenylsulfanyl-1-(propoxymethyl)pyrimidine-2,4-dione

Names & synonyms

1-Propoxymethyl-6-(phenylthio)thymine133563-27-6CHEMBL400915-methyl-6-phenylsulfanyl-1-(propoxymethyl)pyrimidine-2,4-dioneDTXSID10158182BDBM500041465-Methyl-6-phenylsulfanyl-1-propoxymethyl-1H-pyrimidine-2,4-dione5-Methyl-6-(phenylsulfanyl)-1-(propoxymethyl)pyrimidine-2,4(1H,3H)-dione

Database identifiers

CAS: 133563-27-6
PubChem CID: 452929
DTXSID: DTXSID10158182
ChEMBL: CHEMBL40091
Nikkaji: J522.691K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 83.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 431

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Compound notes

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