1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C15H17N3O2S — CID 951964

IUPAC1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2ccccc2)c(=O)n(CC)c1=S
InChIInChI=1S/C15H17N3O2S/c1-3-17-13(19)12(14(20)18(4-2)15(17)21)10-16-11-8-6-5-7-9-11/h5-10,19H,3-4H2,1-2H3/b16-10+
InChIKeySHPAFCUIPGPBOR-MHWRWJLKSA-N
MW303.39 g/mol
LogP2.88
Rot. Bonds4

About 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 951964) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID951964
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2ccccc2)c(=O)n(CC)c1=S
InChIInChI=1S/C15H17N3O2S/c1-3-17-13(19)12(14(20)18(4-2)15(17)21)10-16-11-8-6-5-7-9-11/h5-10,19H,3-4H2,1-2H3/b16-10+
InChIKeySHPAFCUIPGPBOR-MHWRWJLKSA-N
XLogP2.88
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.88
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 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 951964) is 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/c2ccccc2)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SHPAFCUIPGPBOR-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-17-13(19)12(14(20)18(4-2)15(17)21)10-16-11-8-6-5-7-9-11/h5-10,19H,3-4H2,1-2H3/b16-10+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 303.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 951964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).