3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H12N2OS — CID 118689051

IUPAC3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1c[nH]c(=S)n(C)c1=O
InChIInChI=1S/C8H12N2OS/c1-3-4-6-5-9-8(12)10(2)7(6)11/h5H,3-4H2,1-2H3,(H,9,12)
InChIKeySUQBKICGRDWTDG-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.40
Rot. Bonds2

About 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one

3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 118689051) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID118689051
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1c[nH]c(=S)n(C)c1=O
InChIInChI=1S/C8H12N2OS/c1-3-4-6-5-9-8(12)10(2)7(6)11/h5H,3-4H2,1-2H3,(H,9,12)
InChIKeySUQBKICGRDWTDG-UHFFFAOYSA-N
XLogP1.40
TPSA37.79 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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 118689051) is 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1c[nH]c(=S)n(C)c1=O.
What is the InChIKey of 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SUQBKICGRDWTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-4-6-5-9-8(12)10(2)7(6)11/h5H,3-4H2,1-2H3,(H,9,12).
What are the key properties of 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 118689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).