5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H20N4OS — CID 4025588

IUPAC5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCN(CC)CCNCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H20N4OS/c1-3-15(4-2)6-5-12-7-9-8-13-11(17)14-10(9)16/h8,12H,3-7H2,1-2H3,(H2,13,14,16,17)
InChIKeyJOFCAXAMLFYBGB-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.86
Rot. Bonds7

About 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 4025588) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID4025588
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCN(CC)CCNCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H20N4OS/c1-3-15(4-2)6-5-12-7-9-8-13-11(17)14-10(9)16/h8,12H,3-7H2,1-2H3,(H2,13,14,16,17)
InChIKeyJOFCAXAMLFYBGB-UHFFFAOYSA-N
XLogP0.86
TPSA63.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.86
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 4025588) is 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCN(CC)CCNCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JOFCAXAMLFYBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-15(4-2)6-5-12-7-9-8-13-11(17)14-10(9)16/h8,12H,3-7H2,1-2H3,(H2,13,14,16,17).
What are the key properties of 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 256.37 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 4025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).