S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate

C14H16N2OS — CID 2744217

IUPACS-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
SMILESCCn1nc(C)cc1C(=O)Sc1ccc(C)cc1
InChIInChI=1S/C14H16N2OS/c1-4-16-13(9-11(3)15-16)14(17)18-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyCLYQAUKMOGLSRS-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.45
Rot. Bonds3

About S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate

S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate (PubChem CID 2744217) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
PubChem CID2744217
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameS-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
SMILESCCn1nc(C)cc1C(=O)Sc1ccc(C)cc1
InChIInChI=1S/C14H16N2OS/c1-4-16-13(9-11(3)15-16)14(17)18-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyCLYQAUKMOGLSRS-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
The IUPAC name of S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate (CID 2744217) is S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate is CCn1nc(C)cc1C(=O)Sc1ccc(C)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
The InChIKey is CLYQAUKMOGLSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-16-13(9-11(3)15-16)14(17)18-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3.
What are the key properties of S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate?
S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate has a molecular weight of 260.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 2744217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).