2-ethylpyrimidine-4-carbothioamide

C7H9N3S — CID 87257274

IUPAC2-ethylpyrimidine-4-carbothioamide
SMILESCCc1nccc(C(N)=S)n1
InChIInChI=1S/C7H9N3S/c1-2-6-9-4-3-5(10-6)7(8)11/h3-4H,2H2,1H3,(H2,8,11)
InChIKeyLCLQVTKGYPXQNA-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.67
Rot. Bonds2

About 2-ethylpyrimidine-4-carbothioamide

2-ethylpyrimidine-4-carbothioamide (PubChem CID 87257274) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 2-ethylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-ethylpyrimidine-4-carbothioamide
PubChem CID87257274
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name2-ethylpyrimidine-4-carbothioamide
SMILESCCc1nccc(C(N)=S)n1
InChIInChI=1S/C7H9N3S/c1-2-6-9-4-3-5(10-6)7(8)11/h3-4H,2H2,1H3,(H2,8,11)
InChIKeyLCLQVTKGYPXQNA-UHFFFAOYSA-N
XLogP0.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethylpyrimidine-4-carbothioamide 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 2-ethylpyrimidine-4-carbothioamide?
The IUPAC name of 2-ethylpyrimidine-4-carbothioamide (CID 87257274) is 2-ethylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-ethylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-ethylpyrimidine-4-carbothioamide is CCc1nccc(C(N)=S)n1.
What is the InChIKey of 2-ethylpyrimidine-4-carbothioamide?
The InChIKey is LCLQVTKGYPXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-6-9-4-3-5(10-6)7(8)11/h3-4H,2H2,1H3,(H2,8,11).
What are the key properties of 2-ethylpyrimidine-4-carbothioamide?
2-ethylpyrimidine-4-carbothioamide has a molecular weight of 167.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpyrimidine-4-carbothioamide is sourced from PubChem (CID 87257274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).