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

C19H17N3O2S — CID 2840849

IUPAC6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(/N=C/c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H17N3O2S/c1-12-6-5-8-14(10-12)20-11-15-17(23)21-19(25)22(18(15)24)16-9-4-3-7-13(16)2/h3-11,24H,1-2H3,(H,21,23,25)/b20-11+
InChIKeyIPHGYURXPJFUCW-RGVLZGJSSA-N
MW351.43 g/mol
LogP3.97
Rot. Bonds3

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

6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 2840849) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID2840849
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(/N=C/c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H17N3O2S/c1-12-6-5-8-14(10-12)20-11-15-17(23)21-19(25)22(18(15)24)16-9-4-3-7-13(16)2/h3-11,24H,1-2H3,(H,21,23,25)/b20-11+
InChIKeyIPHGYURXPJFUCW-RGVLZGJSSA-N
XLogP3.97
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 2840849) is 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is Cc1cccc(/N=C/c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)c1.
What is the InChIKey of 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IPHGYURXPJFUCW-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-6-5-8-14(10-12)20-11-15-17(23)21-19(25)22(18(15)24)16-9-4-3-7-13(16)2/h3-11,24H,1-2H3,(H,21,23,25)/b20-11+.
What are the key properties of 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 351.43 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methylphenyl)-5-[(3-methylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2840849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).