azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate

C8H15N3O2S — CID 139046268

IUPACazanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCCn1c([O-])cc(=O)n(CC)c1=S.[NH4+]
InChIInChI=1S/C8H12N2O2S.H3N/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;1H3
InChIKeyBPUJDAGXXVZROU-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.87
Rot. Bonds2

About azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate

azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 139046268) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Nameazanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
PubChem CID139046268
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Nameazanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCCn1c([O-])cc(=O)n(CC)c1=S.[NH4+]
InChIInChI=1S/C8H12N2O2S.H3N/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;1H3
InChIKeyBPUJDAGXXVZROU-UHFFFAOYSA-N
XLogP0.87
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 11816486
6-Amino-1-ethyl-3-propyl-2,4(1H,3H)-pyrimidinedione
CID 95675
6-Amino-3-ethyl-1-propyl-2,4(1H,3H)-pyrimidinedione
CID 116086
6-Amino-1-methyl-3-propyl-2,4(1H,3H)-pyrimidinedione
CID 116087
Mls002695332
CID 262392
4-Amino-1-butyl-6-hydroxy-1,2-dihydropyrimidine-2-thione
CID 2725445
6-Amino-1,3-diethyl-2,4(1H,3H)-pyrimidinedione
CID 603026
1,3-Diethyl-2-thiouracil
CID 12808414
1,3-Diethyl-6-hydroxypyrimidine-2,4-dione
CID 14496865
1,3-Dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 54326388
3-Ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 91124879
Catena-(mu~6~-1,3-diethyl-2-thiobarbiturato-O,O,O'O',S,S)-cesium
CID 139046267

Frequently Asked Questions

What is the IUPAC name of azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 139046268) is azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate is CCn1c([O-])cc(=O)n(CC)c1=S.[NH4+].
What is the InChIKey of azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is BPUJDAGXXVZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S.H3N/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;1H3.
What are the key properties of azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 217.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 139046268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).