5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one

C9H14N2OS — CID 13330684

IUPAC5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1cnc(SC)[nH]c1=O
InChIInChI=1S/C9H14N2OS/c1-3-4-5-7-6-10-9(13-2)11-8(7)12/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyZJCCWBCAINJXFG-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.83
Rot. Bonds4

About 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 13330684) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID13330684
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1cnc(SC)[nH]c1=O
InChIInChI=1S/C9H14N2OS/c1-3-4-5-7-6-10-9(13-2)11-8(7)12/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyZJCCWBCAINJXFG-UHFFFAOYSA-N
XLogP1.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 13330684) is 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one is CCCCc1cnc(SC)[nH]c1=O.
What is the InChIKey of 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZJCCWBCAINJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-5-7-6-10-9(13-2)11-8(7)12/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 198.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 13330684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).