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

C17H14N4O2S — CID 1401189

IUPAC6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/Cc1ccccn1
InChIInChI=1S/C17H14N4O2S/c22-15-14(11-18-10-12-6-4-5-9-19-12)16(23)21(17(24)20-15)13-7-2-1-3-8-13/h1-9,11,23H,10H2,(H,20,22,24)/b18-11+
InChIKeyWYHIBCLXJRXQEP-WOJGMQOQSA-N
MW338.39 g/mol
LogP2.61
Rot. Bonds4

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

6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1401189) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1401189
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/Cc1ccccn1
InChIInChI=1S/C17H14N4O2S/c22-15-14(11-18-10-12-6-4-5-9-19-12)16(23)21(17(24)20-15)13-7-2-1-3-8-13/h1-9,11,23H,10H2,(H,20,22,24)/b18-11+
InChIKeyWYHIBCLXJRXQEP-WOJGMQOQSA-N
XLogP2.61
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.61
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

Barbituric acid, 5-((2-pyridyl)methylene)-2-thio-
CID 2803132
(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1423350
(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
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
(5E)-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1382260
6-hydroxy-1-(4-methylphenyl)-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 1401150
(5E)-1-propan-2-yl-5-[(pyridin-3-ylmethylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1400241

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 1401189) is 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/Cc1ccccn1.
What is the InChIKey of 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WYHIBCLXJRXQEP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-15-14(11-18-10-12-6-4-5-9-19-12)16(23)21(17(24)20-15)13-7-2-1-3-8-13/h1-9,11,23H,10H2,(H,20,22,24)/b18-11+.
What are the key properties of 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 338.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-phenyl-5-(pyridin-2-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1401189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).