6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H9N3OS — CID 715965

IUPAC6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C12H9N3OS/c1-7-2-4-8(5-3-7)10-9(6-13)11(16)15-12(17)14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyKWPORPUTWFECTQ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.28
Rot. Bonds1

About 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 715965) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID715965
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C12H9N3OS/c1-7-2-4-8(5-3-7)10-9(6-13)11(16)15-12(17)14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyKWPORPUTWFECTQ-UHFFFAOYSA-N
XLogP2.28
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 715965) is 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is KWPORPUTWFECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-7-2-4-8(5-3-7)10-9(6-13)11(16)15-12(17)14-10/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 243.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 715965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).