4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C8H12N2OS — CID 135416097

IUPAC4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SC(C)C)n1
InChIInChI=1S/C8H12N2OS/c1-5(2)12-8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
InChIKeyPCMLTWLWRHCINM-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.58
Rot. Bonds2

About 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135416097) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135416097
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SC(C)C)n1
InChIInChI=1S/C8H12N2OS/c1-5(2)12-8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
InChIKeyPCMLTWLWRHCINM-UHFFFAOYSA-N
XLogP1.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135416097) is 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SC(C)C)n1.
What is the InChIKey of 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PCMLTWLWRHCINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-5(2)12-8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11).
What are the key properties of 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 184.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135416097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).