5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide

C9H15N3O2S — CID 63758810

IUPAC5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCOc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C9H15N3O2S/c1-6-7(8(10)15)9(12(2)11-6)14-5-4-13-3/h4-5H2,1-3H3,(H2,10,15)
InChIKeyOOPGTNYVQYZWNT-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.39
Rot. Bonds5

About 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide

5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63758810) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63758810
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCOc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C9H15N3O2S/c1-6-7(8(10)15)9(12(2)11-6)14-5-4-13-3/h4-5H2,1-3H3,(H2,10,15)
InChIKeyOOPGTNYVQYZWNT-UHFFFAOYSA-N
XLogP0.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 63758810) is 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide is COCCOc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is OOPGTNYVQYZWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6-7(8(10)15)9(12(2)11-6)14-5-4-13-3/h4-5H2,1-3H3,(H2,10,15).
What are the key properties of 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 229.30 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63758810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).