S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate

C9H8N4OS — CID 90914893

IUPACS-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate
SMILESCC(=O)Sc1nccc(-n2cccn2)n1
InChIInChI=1S/C9H8N4OS/c1-7(14)15-9-10-5-3-8(12-9)13-6-2-4-11-13/h2-6H,1H3
InChIKeyMQYDEJUIAGVOCC-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.30
Rot. Bonds2

About S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate

S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate (PubChem CID 90914893) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate
PubChem CID90914893
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC NameS-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate
SMILESCC(=O)Sc1nccc(-n2cccn2)n1
InChIInChI=1S/C9H8N4OS/c1-7(14)15-9-10-5-3-8(12-9)13-6-2-4-11-13/h2-6H,1H3
InChIKeyMQYDEJUIAGVOCC-UHFFFAOYSA-N
XLogP1.30
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate 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 S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate?
The IUPAC name of S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate (CID 90914893) is S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate.
What is the SMILES notation for S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate?
The canonical SMILES for S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate is CC(=O)Sc1nccc(-n2cccn2)n1.
What is the InChIKey of S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate?
The InChIKey is MQYDEJUIAGVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c1-7(14)15-9-10-5-3-8(12-9)13-6-2-4-11-13/h2-6H,1H3.
What are the key properties of S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate?
S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate has a molecular weight of 220.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-pyrazol-1-ylpyrimidin-2-yl) ethanethioate is sourced from PubChem (CID 90914893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).