5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C16H18ClN3O2S — CID 1211882

IUPAC5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2cc(Cl)ccc2C)c(=O)n(CC)c1=S
InChIInChI=1S/C16H18ClN3O2S/c1-4-19-14(21)12(15(22)20(5-2)16(19)23)9-18-13-8-11(17)7-6-10(13)3/h6-9,21H,4-5H2,1-3H3/b18-9+
InChIKeyPQORYVCRKMLXTB-GIJQJNRQSA-N
MW351.86 g/mol
LogP3.84
Rot. Bonds4

About 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1211882) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1211882
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2cc(Cl)ccc2C)c(=O)n(CC)c1=S
InChIInChI=1S/C16H18ClN3O2S/c1-4-19-14(21)12(15(22)20(5-2)16(19)23)9-18-13-8-11(17)7-6-10(13)3/h6-9,21H,4-5H2,1-3H3/b18-9+
InChIKeyPQORYVCRKMLXTB-GIJQJNRQSA-N
XLogP3.84
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.84
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1211882) is 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/c2cc(Cl)ccc2C)c(=O)n(CC)c1=S.
What is the InChIKey of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PQORYVCRKMLXTB-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-4-19-14(21)12(15(22)20(5-2)16(19)23)9-18-13-8-11(17)7-6-10(13)3/h6-9,21H,4-5H2,1-3H3/b18-9+.
What are the key properties of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 351.86 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1211882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).