2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

C11H16N2O2S — CID 135458827

IUPAC2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SC(C)CC)nc(O)cc1=O
InChIInChI=1S/C11H16N2O2S/c1-4-6-13-10(15)7-9(14)12-11(13)16-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3
InChIKeyQTLWJCBEIHFRJA-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.03
Rot. Bonds5

About 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 135458827) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
PubChem CID135458827
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SC(C)CC)nc(O)cc1=O
InChIInChI=1S/C11H16N2O2S/c1-4-6-13-10(15)7-9(14)12-11(13)16-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3
InChIKeyQTLWJCBEIHFRJA-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-2-(ethylthio)-6-hydroxypyrimidin-4(3H)-one
CID 135441610
8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one
CID 135435893
Ammonium 3-allyl-2-(butylthio)-6-oxo-3,6-dihydropyrimidin-4-olate
CID 16681927
3-allyl-6-hydroxy-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-4(3H)-pyrimidinone
CID 135412461
N,N-diethyl-2-{[4-hydroxy-6-oxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135420395
N,N-diethyl-2-((1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135401674
3-allyl-2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 135421752
3-allyl-6-hydroxy-2-(propylthio)-4(3H)-pyrimidinone
CID 135426517
1-Ethyl-6-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
CID 135512332
2-(butylthio)-1-ethyl-6-hydroxy-4(1H)-pyrimidinone
CID 135420636
N-tert-butyl-2-[(1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135403382
2-Butylsulfanyl-6-hydroxy-1-prop-2-enylpyrimidin-4-one
CID 135406754

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (CID 135458827) is 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SC(C)CC)nc(O)cc1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is QTLWJCBEIHFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-6-13-10(15)7-9(14)12-11(13)16-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 240.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135458827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).