1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

C17H15N3O2S — CID 1390650

IUPAC1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(C)cc(-n2c(O)c(C=C3C=CC=N3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C17H15N3O2S/c1-10-6-11(2)8-13(7-10)20-16(22)14(15(21)19-17(20)23)9-12-4-3-5-18-12/h3-9,22H,1-2H3,(H,19,21,23)
InChIKeyZCFNLLYIYBNMCT-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.20
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1390650) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1390650
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(C)cc(-n2c(O)c(C=C3C=CC=N3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C17H15N3O2S/c1-10-6-11(2)8-13(7-10)20-16(22)14(15(21)19-17(20)23)9-12-4-3-5-18-12/h3-9,22H,1-2H3,(H,19,21,23)
InChIKeyZCFNLLYIYBNMCT-UHFFFAOYSA-N
XLogP3.20
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 1390650) is 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is Cc1cc(C)cc(-n2c(O)c(C=C3C=CC=N3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZCFNLLYIYBNMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-6-11(2)8-13(7-10)20-16(22)14(15(21)19-17(20)23)9-12-4-3-5-18-12/h3-9,22H,1-2H3,(H,19,21,23).
What are the key properties of 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 325.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1390650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).