4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C11H14N2OS — CID 135418926

IUPAC4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(CC=C)c(=O)[nH]1
InChIInChI=1S/C11H14N2OS/c1-4-6-9-8(3)12-11(13-10(9)14)15-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,12,13,14)
InChIKeyQKOBFNINEWREKY-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.08
Rot. Bonds5

About 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135418926) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135418926
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(CC=C)c(=O)[nH]1
InChIInChI=1S/C11H14N2OS/c1-4-6-9-8(3)12-11(13-10(9)14)15-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,12,13,14)
InChIKeyQKOBFNINEWREKY-UHFFFAOYSA-N
XLogP2.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-(methylthio)-6-propyl-4(3H)-pyrimidinone
CID 135418969
2-(Allylthio)-6-methyl-5-(2-methyl-2-propen-1-yl)-4-pyrimidinol
CID 135401791
6-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135433332
2-butylsulfanyl-6-propyl-1H-pyrimidin-4-one
CID 135412238
2-(4-Hydroxy-6-propyl-2-pyrimidinylthio)acetamide
CID 135415403
Cambridge id 6966673
CID 135449182
5-allyl-2-(isopropylthio)-6-methyl-4(3H)-pyrimidinone
CID 135452183
2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135471487
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
6-methyl-5-prop-2-enyl-2-propylsulfanyl-1H-pyrimidin-4-one
CID 135406829
2-Ethylthio-4-hydroxy-6-propylpyrimidine
CID 135402275
6-Ethyl-5-methyl-2-methylsulfanyl-pyrimidin-4-ol
CID 135450645

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135418926) is 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(C)c(CC=C)c(=O)[nH]1.
What is the InChIKey of 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is QKOBFNINEWREKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-4-6-9-8(3)12-11(13-10(9)14)15-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,12,13,14).
What are the key properties of 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 222.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135418926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).