6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

C17H20N4O2S — CID 135493355

IUPAC6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(O)c(/C=N/N3CCCCC3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C17H20N4O2S/c1-12-6-5-7-13(10-12)21-16(23)14(15(22)19-17(21)24)11-18-20-8-3-2-4-9-20/h5-7,10-11,23H,2-4,8-9H2,1H3,(H,19,22,24)/b18-11+
InChIKeyHCYJNYSVGAIPDU-WOJGMQOQSA-N
MW344.44 g/mol
LogP2.73
Rot. Bonds3

About 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135493355) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135493355
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(O)c(/C=N/N3CCCCC3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C17H20N4O2S/c1-12-6-5-7-13(10-12)21-16(23)14(15(22)19-17(21)24)11-18-20-8-3-2-4-9-20/h5-7,10-11,23H,2-4,8-9H2,1H3,(H,19,22,24)/b18-11+
InChIKeyHCYJNYSVGAIPDU-WOJGMQOQSA-N
XLogP2.73
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.73
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

6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3415244
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
CID 135469769
6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 135420689
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1390151
6-hydroxy-1-(3-methylphenyl)-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 1202925
1-(3-chlorophenyl)-6-hydroxy-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1386333

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135493355) is 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is Cc1cccc(-n2c(O)c(/C=N/N3CCCCC3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HCYJNYSVGAIPDU-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-6-5-7-13(10-12)21-16(23)14(15(22)19-17(21)24)11-18-20-8-3-2-4-9-20/h5-7,10-11,23H,2-4,8-9H2,1H3,(H,19,22,24)/b18-11+.
What are the key properties of 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 344.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135493355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).