2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one

C13H20N2OS — CID 135417210

IUPAC2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC2CCCCC2)n1
InChIInChI=1S/C13H20N2OS/c1-2-6-10-9-12(16)15-13(14-10)17-11-7-4-3-5-8-11/h9,11H,2-8H2,1H3,(H,14,15,16)
InChIKeyLBCINIXVCSNVIR-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.15
Rot. Bonds4

About 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135417210) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135417210
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC2CCCCC2)n1
InChIInChI=1S/C13H20N2OS/c1-2-6-10-9-12(16)15-13(14-10)17-11-7-4-3-5-8-11/h9,11H,2-8H2,1H3,(H,14,15,16)
InChIKeyLBCINIXVCSNVIR-UHFFFAOYSA-N
XLogP3.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135417210) is 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SC2CCCCC2)n1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is LBCINIXVCSNVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-6-10-9-12(16)15-13(14-10)17-11-7-4-3-5-8-11/h9,11H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 252.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135417210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).