1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

C15H15ClN4O3S — CID 1385246

IUPAC1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1C=NN1CCOCC1
InChIInChI=1S/C15H15ClN4O3S/c16-11-3-1-2-4-12(11)20-14(22)10(13(21)18-15(20)24)9-17-19-5-7-23-8-6-19/h1-4,9,22H,5-8H2,(H,18,21,24)
InChIKeyLADPDLKZQIFSRO-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.92
Rot. Bonds3

About 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1385246) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1385246
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1C=NN1CCOCC1
InChIInChI=1S/C15H15ClN4O3S/c16-11-3-1-2-4-12(11)20-14(22)10(13(21)18-15(20)24)9-17-19-5-7-23-8-6-19/h1-4,9,22H,5-8H2,(H,18,21,24)
InChIKeyLADPDLKZQIFSRO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 1385246) is 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1C=NN1CCOCC1.
What is the InChIKey of 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LADPDLKZQIFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c16-11-3-1-2-4-12(11)20-14(22)10(13(21)18-15(20)24)9-17-19-5-7-23-8-6-19/h1-4,9,22H,5-8H2,(H,18,21,24).
What are the key properties of 1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-(2-chlorophenyl)-6-hydroxy-5-(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-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).