sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate

C15H25N2NaO2S2 — CID 23706627

IUPACsodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate
SMILESCCCCCSC(C)C1(CCCC)C(=O)NC(=S)N=C1[O-].[Na+]
InChIInChI=1S/C15H26N2O2S2.Na/c1-4-6-8-10-21-11(3)15(9-7-5-2)12(18)16-14(20)17-13(15)19;/h11H,4-10H2,1-3H3,(H2,16,17,18,19,20);/q;+1/p-1
InChIKeyMYFWFUHSHFHXRZ-UHFFFAOYSA-M
MW352.50 g/mol
LogP-0.35
Rot. Bonds9

About sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate

sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate (PubChem CID 23706627) has the molecular formula C15H25N2NaO2S2 and a molecular weight of 352.50 g/mol. Its IUPAC name is sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Namesodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate
PubChem CID23706627
Molecular FormulaC15H25N2NaO2S2
Molecular Weight352.50 g/mol
Exact Mass352.13
IUPAC Namesodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate
SMILESCCCCCSC(C)C1(CCCC)C(=O)NC(=S)N=C1[O-].[Na+]
InChIInChI=1S/C15H26N2O2S2.Na/c1-4-6-8-10-21-11(3)15(9-7-5-2)12(18)16-14(20)17-13(15)19;/h11H,4-10H2,1-3H3,(H2,16,17,18,19,20);/q;+1/p-1
InChIKeyMYFWFUHSHFHXRZ-UHFFFAOYSA-M
XLogP-0.35
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 5-0.35
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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Related Compounds

sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
CID 23706615
sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate
CID 23706636
5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033438
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
sodium 5-ethyl-5-(1-ethylsulfanylethyl)-2,6-dioxopyrimidin-4-olate
CID 102240036
sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716048
5-butyl-5-(3,3-dimethylbutan-2-yl)-1,3-diazinane-2,4,6-trione
CID 90679577
sodium 5-(1-ethylsulfanylethyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
CID 23703869
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703939
CID 131883137
CID 131883137
sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703920

Frequently Asked Questions

What is the IUPAC name of sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate (CID 23706627) is sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate is CCCCCSC(C)C1(CCCC)C(=O)NC(=S)N=C1[O-].[Na+].
What is the InChIKey of sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is MYFWFUHSHFHXRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26N2O2S2.Na/c1-4-6-8-10-21-11(3)15(9-7-5-2)12(18)16-14(20)17-13(15)19;/h11H,4-10H2,1-3H3,(H2,16,17,18,19,20);/q;+1/p-1.
What are the key properties of sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate?
sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 352.50 g/mol, XLogP of -0.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 23706627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).