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

C15H15ClN4O3S — CID 135485069

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/N1CCOCC1
InChIInChI=1S/C15H15ClN4O3S/c16-10-2-1-3-11(8-10)20-14(22)12(13(21)18-15(20)24)9-17-19-4-6-23-7-5-19/h1-3,8-9,22H,4-7H2,(H,18,21,24)/b17-9+
InChIKeyBRLCABITGVXIMQ-RQZCQDPDSA-N
MW366.83 g/mol
LogP1.92
Rot. Bonds3

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

1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135485069) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135485069
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/N1CCOCC1
InChIInChI=1S/C15H15ClN4O3S/c16-10-2-1-3-11(8-10)20-14(22)12(13(21)18-15(20)24)9-17-19-4-6-23-7-5-19/h1-3,8-9,22H,4-7H2,(H,18,21,24)/b17-9+
InChIKeyBRLCABITGVXIMQ-RQZCQDPDSA-N
XLogP1.92
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742
1-cyclohexyl-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135420800
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
1-(3-chlorophenyl)-6-hydroxy-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1386333
1-(3-chlorophenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 135628500
1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 988539
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135469715

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135485069) is 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/N1CCOCC1.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BRLCABITGVXIMQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c16-10-2-1-3-11(8-10)20-14(22)12(13(21)18-15(20)24)9-17-19-4-6-23-7-5-19/h1-3,8-9,22H,4-7H2,(H,18,21,24)/b17-9+.
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 366.83 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135485069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).