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

C24H26N4O2S — CID 1390151

IUPAC6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(C=NN2CCCCC2)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C24H26N4O2S/c1-17-10-4-6-12-20(17)27-22(29)19(16-25-26-14-8-3-9-15-26)23(30)28(24(27)31)21-13-7-5-11-18(21)2/h4-7,10-13,16,29H,3,8-9,14-15H2,1-2H3
InChIKeyHWAJLOKFBKWPRI-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.50
Rot. Bonds4

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

6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1390151) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1390151
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(C=NN2CCCCC2)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C24H26N4O2S/c1-17-10-4-6-12-20(17)27-22(29)19(16-25-26-14-8-3-9-15-26)23(30)28(24(27)31)21-13-7-5-11-18(21)2/h4-7,10-13,16,29H,3,8-9,14-15H2,1-2H3
InChIKeyHWAJLOKFBKWPRI-UHFFFAOYSA-N
XLogP4.50
TPSA62.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
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

6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1418714
N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135959337
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135650693
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135749674
6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 135420689
5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
CID 135469769
1-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 23737698

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 1390151) is 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccccc1-n1c(O)c(C=NN2CCCCC2)c(=O)n(-c2ccccc2C)c1=S.
What is the InChIKey of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HWAJLOKFBKWPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17-10-4-6-12-20(17)27-22(29)19(16-25-26-14-8-3-9-15-26)23(30)28(24(27)31)21-13-7-5-11-18(21)2/h4-7,10-13,16,29H,3,8-9,14-15H2,1-2H3.
What are the key properties of 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 434.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1390151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).