1-Butoxymethyl-6-(phenylthio)thymine

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Basic information

CAS: 136160-31-1
Standard SMILES: CCCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: ZTTFXJJRPYVIDP-UHFFFAOYSA-N
Molecular formula: C16H20N2O3S
Average molar mass: 320.4 g/mol
Monoisotopic mass: 320.11946368

Names & identifiers

Preferred name: 1-Butoxymethyl-6-(phenylthio)thymine
IUPAC: 1-(butoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione

Names & synonyms

1-Butoxymethyl-6-(phenylthio)thymine1-BuOMe-6PhS T136160-31-1CHEMBL142271DTXSID101597101-(butoxymethyl)-5-methyl-6-phenylsulfanyl-pyrimidine-2,4-dione1-(Butoxymethyl)-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione

Database identifiers

CAS: 136160-31-1
PubChem CID: 454546
DTXSID: DTXSID10159710
ChEMBL: CHEMBL142271
Nikkaji: J522.692I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 83.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 445

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Compound notes

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