6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C18H16N4O2S — CID 1400859

IUPAC6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(/C=N/Cc3ccccn3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H16N4O2S/c1-12-5-7-14(8-6-12)22-17(24)15(16(23)21-18(22)25)11-19-10-13-4-2-3-9-20-13/h2-9,11,24H,10H2,1H3,(H,21,23,25)/b19-11+
InChIKeyCAFNEGYDANBLET-YBFXNURJSA-N
MW352.42 g/mol
LogP2.92
Rot. Bonds4

About 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1400859) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1400859
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(/C=N/Cc3ccccn3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H16N4O2S/c1-12-5-7-14(8-6-12)22-17(24)15(16(23)21-18(22)25)11-19-10-13-4-2-3-9-20-13/h2-9,11,24H,10H2,1H3,(H,21,23,25)/b19-11+
InChIKeyCAFNEGYDANBLET-YBFXNURJSA-N
XLogP2.92
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1423350
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(1-pyridin-3-ylethyl)thiourea
CID 3258476
(5E)-6-hydroxy-3-(2-methylphenyl)-5-{1-[(pyridin-3-ylmethyl)amino]propylidene}pyrimidine-2,4(3H,5H)-dione
CID 3259979
5-[1-[(Pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-1-p-tolyl-pyrimidine-2,4,6-trione
CID 3729781
(5E)-1-(butan-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3794307
1-Benzyl-3-(4-ethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5044725
1-(4-Methylphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 841939
6-Hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidene-5-pyrimidinyl)-(2-pyridinyl)methyl]-1-methyl-2-sulfanylidene-4-pyrimidinone
CID 2928921
3-phenyl-N-[(3-pyridinylamino)carbonothioyl]acrylamide
CID 874891
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 938045
4-amino-3-(4-methylphenyl)-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1300595
(5E)-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1382260

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 1400859) is 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccc(-n2c(O)c(/C=N/Cc3ccccn3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CAFNEGYDANBLET-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-5-7-14(8-6-12)22-17(24)15(16(23)21-18(22)25)11-19-10-13-4-2-3-9-20-13/h2-9,11,24H,10H2,1H3,(H,21,23,25)/b19-11+.
What are the key properties of 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 352.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-methylphenyl)-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1400859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).