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

C8H11F2N3OS — CID 82004264

IUPAC5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCC(F)F)c1C(N)=S
InChIInChI=1S/C8H11F2N3OS/c1-4-6(7(11)15)8(13(2)12-4)14-3-5(9)10/h5H,3H2,1-2H3,(H2,11,15)
InChIKeyNENYSKWCABWEBO-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.01
Rot. Bonds4

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

5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 82004264) has the molecular formula C8H11F2N3OS and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID82004264
Molecular FormulaC8H11F2N3OS
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCC(F)F)c1C(N)=S
InChIInChI=1S/C8H11F2N3OS/c1-4-6(7(11)15)8(13(2)12-4)14-3-5(9)10/h5H,3H2,1-2H3,(H2,11,15)
InChIKeyNENYSKWCABWEBO-UHFFFAOYSA-N
XLogP1.01
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 82004264) is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(OCC(F)F)c1C(N)=S.
What is the InChIKey of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is NENYSKWCABWEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3OS/c1-4-6(7(11)15)8(13(2)12-4)14-3-5(9)10/h5H,3H2,1-2H3,(H2,11,15).
What are the key properties of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 235.26 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 82004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).