6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

C23H24N4O3S — CID 1418714

IUPAC6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(C=NN2CCOCC2)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C23H24N4O3S/c1-16-7-3-5-9-19(16)26-21(28)18(15-24-25-11-13-30-14-12-25)22(29)27(23(26)31)20-10-6-4-8-17(20)2/h3-10,15,28H,11-14H2,1-2H3
InChIKeyOHHATMWALUGROP-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.35
Rot. Bonds4

About 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1418714) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1418714
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(C=NN2CCOCC2)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C23H24N4O3S/c1-16-7-3-5-9-19(16)26-21(28)18(15-24-25-11-13-30-14-12-25)22(29)27(23(26)31)20-10-6-4-8-17(20)2/h3-10,15,28H,11-14H2,1-2H3
InChIKeyOHHATMWALUGROP-UHFFFAOYSA-N
XLogP3.35
TPSA71.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 1418714) is 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccccc1-n1c(O)c(C=NN2CCOCC2)c(=O)n(-c2ccccc2C)c1=S.
What is the InChIKey of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OHHATMWALUGROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-16-7-3-5-9-19(16)26-21(28)18(15-24-25-11-13-30-14-12-25)22(29)27(23(26)31)20-10-6-4-8-17(20)2/h3-10,15,28H,11-14H2,1-2H3.
What are the key properties of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 436.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1418714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).