6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

C8H7N3OS — CID 70465082

IUPAC6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C8H7N3OS/c1-2-3-13-8-10-5-6(4-9)7(12)11-8/h2,5H,1,3H2,(H,10,11,12)
InChIKeyPDFVTVMZLJKHCB-UHFFFAOYSA-N
MW193.23 g/mol
LogP0.92
Rot. Bonds3

About 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (PubChem CID 70465082) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
PubChem CID70465082
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C8H7N3OS/c1-2-3-13-8-10-5-6(4-9)7(12)11-8/h2,5H,1,3H2,(H,10,11,12)
InChIKeyPDFVTVMZLJKHCB-UHFFFAOYSA-N
XLogP0.92
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-2-prop-2-enylsulfanyl-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-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (CID 70465082) is 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is C=CCSc1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is PDFVTVMZLJKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c1-2-3-13-8-10-5-6(4-9)7(12)11-8/h2,5H,1,3H2,(H,10,11,12).
What are the key properties of 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 193.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 70465082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).