4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C16H15N3OS — CID 134433652

IUPAC4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCCc1ccccc1/C=C/c1[nH]c(=S)[nH]c(=O)c1C#N
InChIInChI=1S/C16H15N3OS/c1-2-5-11-6-3-4-7-12(11)8-9-14-13(10-17)15(20)19-16(21)18-14/h3-4,6-9H,2,5H2,1H3,(H2,18,19,20,21)/b9-8+
InChIKeyMRDBHTJCRRWPOC-CMDGGOBGSA-N
MW297.38 g/mol
LogP3.43
Rot. Bonds4

About 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134433652) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID134433652
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCCc1ccccc1/C=C/c1[nH]c(=S)[nH]c(=O)c1C#N
InChIInChI=1S/C16H15N3OS/c1-2-5-11-6-3-4-7-12(11)8-9-14-13(10-17)15(20)19-16(21)18-14/h3-4,6-9H,2,5H2,1H3,(H2,18,19,20,21)/b9-8+
InChIKeyMRDBHTJCRRWPOC-CMDGGOBGSA-N
XLogP3.43
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134433652) is 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CCCc1ccccc1/C=C/c1[nH]c(=S)[nH]c(=O)c1C#N.
What is the InChIKey of 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is MRDBHTJCRRWPOC-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-5-11-6-3-4-7-12(11)8-9-14-13(10-17)15(20)19-16(21)18-14/h3-4,6-9H,2,5H2,1H3,(H2,18,19,20,21)/b9-8+.
What are the key properties of 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 297.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-[(E)-2-(2-propylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134433652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).