4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile

C12H9N3O2S — CID 74691375

IUPAC4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C2=NC(=S)NC(=O)C2C#N)cc1
InChIInChI=1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5,9H,1H3,(H,15,16,18)
InChIKeyZTWPCQZHFLELDA-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.04
Rot. Bonds2

About 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile (PubChem CID 74691375) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile
PubChem CID74691375
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C2=NC(=S)NC(=O)C2C#N)cc1
InChIInChI=1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5,9H,1H3,(H,15,16,18)
InChIKeyZTWPCQZHFLELDA-UHFFFAOYSA-N
XLogP1.04
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile (CID 74691375) is 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile is COc1ccc(C2=NC(=S)NC(=O)C2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile?
The InChIKey is ZTWPCQZHFLELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5,9H,1H3,(H,15,16,18).
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 74691375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).