azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate

C11H19N3O2S — CID 16681927

IUPACazanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c(SCCCC)nc([O-])cc1=O.[NH4+]
InChIInChI=1S/C11H16N2O2S.H3N/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2;/h4,8,14H,2-3,5-7H2,1H3;1H3
InChIKeyOILUZMMMQXUKJD-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.77
Rot. Bonds6

About azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate

azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate (PubChem CID 16681927) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Nameazanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate
PubChem CID16681927
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nameazanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c(SCCCC)nc([O-])cc1=O.[NH4+]
InChIInChI=1S/C11H16N2O2S.H3N/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2;/h4,8,14H,2-3,5-7H2,1H3;1H3
InChIKeyOILUZMMMQXUKJD-UHFFFAOYSA-N
XLogP1.77
TPSA94.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
The IUPAC name of azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate (CID 16681927) is azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate is C=CCn1c(SCCCC)nc([O-])cc1=O.[NH4+].
What is the InChIKey of azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
The InChIKey is OILUZMMMQXUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.H3N/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2;/h4,8,14H,2-3,5-7H2,1H3;1H3.
What are the key properties of azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate has a molecular weight of 257.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 16681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).