5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one

C9H16N2OS — CID 126739494

IUPAC5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCSC1=NCC(C(C)(C)C)C(=O)N1
InChIInChI=1S/C9H16N2OS/c1-9(2,3)6-5-10-8(13-4)11-7(6)12/h6H,5H2,1-4H3,(H,10,11,12)
InChIKeyLFQFLIKGYOMOPH-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.50
Rot. Bonds

About 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one

5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 126739494) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID126739494
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCSC1=NCC(C(C)(C)C)C(=O)N1
InChIInChI=1S/C9H16N2OS/c1-9(2,3)6-5-10-8(13-4)11-7(6)12/h6H,5H2,1-4H3,(H,10,11,12)
InChIKeyLFQFLIKGYOMOPH-UHFFFAOYSA-N
XLogP1.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one (CID 126739494) is 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one is CSC1=NCC(C(C)(C)C)C(=O)N1.
What is the InChIKey of 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is LFQFLIKGYOMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-9(2,3)6-5-10-8(13-4)11-7(6)12/h6H,5H2,1-4H3,(H,10,11,12).
What are the key properties of 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 200.31 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 126739494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).