3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2O2S — CID 2742155

IUPAC3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOCCCn1c(=O)cc(C)[nH]c1=S
InChIInChI=1S/C9H14N2O2S/c1-7-6-8(12)11(9(14)10-7)4-3-5-13-2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyIPATUBUTALGTGS-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.25
Rot. Bonds4

About 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2742155) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2742155
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOCCCn1c(=O)cc(C)[nH]c1=S
InChIInChI=1S/C9H14N2O2S/c1-7-6-8(12)11(9(14)10-7)4-3-5-13-2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyIPATUBUTALGTGS-UHFFFAOYSA-N
XLogP1.25
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2742155) is 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is COCCCn1c(=O)cc(C)[nH]c1=S.
What is the InChIKey of 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IPATUBUTALGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-7-6-8(12)11(9(14)10-7)4-3-5-13-2/h6H,3-5H2,1-2H3,(H,10,14).
What are the key properties of 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 214.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2742155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).