3,5-dimethylpyrazole-1-carbothioamide

C6H9N3S — CID 706477

IUPAC3,5-dimethylpyrazole-1-carbothioamide
SMILESCc1cc(C)n(C(N)=S)n1
InChIInChI=1S/C6H9N3S/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
InChIKeyUUYLYTKDJRJZFC-UHFFFAOYSA-N
MW155.23 g/mol
LogP0.59
Rot. Bonds

About 3,5-dimethylpyrazole-1-carbothioamide

3,5-dimethylpyrazole-1-carbothioamide (PubChem CID 706477) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 3,5-dimethylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name3,5-dimethylpyrazole-1-carbothioamide
PubChem CID706477
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name3,5-dimethylpyrazole-1-carbothioamide
SMILESCc1cc(C)n(C(N)=S)n1
InChIInChI=1S/C6H9N3S/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
InChIKeyUUYLYTKDJRJZFC-UHFFFAOYSA-N
XLogP0.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylpyrazole-1-carbothioamide?
The IUPAC name of 3,5-dimethylpyrazole-1-carbothioamide (CID 706477) is 3,5-dimethylpyrazole-1-carbothioamide.
What is the SMILES notation for 3,5-dimethylpyrazole-1-carbothioamide?
The canonical SMILES for 3,5-dimethylpyrazole-1-carbothioamide is Cc1cc(C)n(C(N)=S)n1.
What is the InChIKey of 3,5-dimethylpyrazole-1-carbothioamide?
The InChIKey is UUYLYTKDJRJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10).
What are the key properties of 3,5-dimethylpyrazole-1-carbothioamide?
3,5-dimethylpyrazole-1-carbothioamide has a molecular weight of 155.23 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylpyrazole-1-carbothioamide is sourced from PubChem (CID 706477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).