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

C10H16N2OS — CID 135561381

IUPAC2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC(C)C)n1
InChIInChI=1S/C10H16N2OS/c1-4-5-8-6-9(13)12-10(11-8)14-7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyONAPFSOGVNPWER-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.22
Rot. Bonds4

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

2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135561381) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135561381
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC(C)C)n1
InChIInChI=1S/C10H16N2OS/c1-4-5-8-6-9(13)12-10(11-8)14-7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyONAPFSOGVNPWER-UHFFFAOYSA-N
XLogP2.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135561381) is 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SC(C)C)n1.
What is the InChIKey of 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is ONAPFSOGVNPWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-4-5-8-6-9(13)12-10(11-8)14-7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 212.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).