5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C14H15N3O2S — CID 890719

IUPAC5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/Cc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C14H15N3O2S/c1-2-17-13(19)11(12(18)16-14(17)20)9-15-8-10-6-4-3-5-7-10/h3-7,9,19H,2,8H2,1H3,(H,16,18,20)/b15-9+
InChIKeyLSZMDGMWRPKJIM-OQLLNIDSSA-N
MW289.36 g/mol
LogP2.25
Rot. Bonds4

About 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 890719) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID890719
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/Cc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C14H15N3O2S/c1-2-17-13(19)11(12(18)16-14(17)20)9-15-8-10-6-4-3-5-7-10/h3-7,9,19H,2,8H2,1H3,(H,16,18,20)/b15-9+
InChIKeyLSZMDGMWRPKJIM-OQLLNIDSSA-N
XLogP2.25
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-({[2-(diethylamino)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839905
(5E)-1-cyclopropyl-5-{[(4-fluorobenzyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3546539
(5Z)-1-cyclopropyl-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3649150
5-{[(1-Phenylethyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2841600
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
(5E)-5-[[2-(diethylamino)ethylamino]methylene]-1-phenethyl-barbituric acid
CID 3781852
(5E)-5-({[3-(diethylamino)propyl]amino}methylidene)-3-(4-fluorobenzyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 4031100
(E)-1-(4-fluorobenzyl)-5-((piperidin-1-ylamino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135450473
(5E)-5-[(azepan-1-ylamino)methylidene]-1-(4-fluorobenzyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 135469745
(5E)-1-cyclopropyl-5-{[(2-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 4551956
(5E)-5-[(benzylamino)methylidene]-1-(propan-2-yl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1398650
5-(Phenethylamino-methylene)-pyrimidine-2,4,6-trione
CID 2169131

Frequently Asked Questions

What is the IUPAC name of 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 890719) is 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/Cc2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LSZMDGMWRPKJIM-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-17-13(19)11(12(18)16-14(17)20)9-15-8-10-6-4-3-5-7-10/h3-7,9,19H,2,8H2,1H3,(H,16,18,20)/b15-9+.
What are the key properties of 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 289.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzyliminomethyl)-1-ethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 890719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).