2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide

C7H10BrN3S — CID 2820281

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide
SMILESCc1nn(CC(N)=S)c(C)c1Br
InChIInChI=1S/C7H10BrN3S/c1-4-7(8)5(2)11(10-4)3-6(9)12/h3H2,1-2H3,(H2,9,12)
InChIKeyGCUCQQALIUJZMT-UHFFFAOYSA-N
MW248.15 g/mol
LogP1.55
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide (PubChem CID 2820281) has the molecular formula C7H10BrN3S and a molecular weight of 248.15 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide
PubChem CID2820281
Molecular FormulaC7H10BrN3S
Molecular Weight248.15 g/mol
Exact Mass246.98
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide
SMILESCc1nn(CC(N)=S)c(C)c1Br
InChIInChI=1S/C7H10BrN3S/c1-4-7(8)5(2)11(10-4)3-6(9)12/h3H2,1-2H3,(H2,9,12)
InChIKeyGCUCQQALIUJZMT-UHFFFAOYSA-N
XLogP1.55
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1,3,5-trimethylpyrazole
CID 519181
4-bromo-3,5-dimethyl-1-propyl-1H-pyrazole
CID 21859703
4-Bromo-3,5-dimethyl-1-(1-methylethyl)-1H-pyrazole
CID 51052065
4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 62128429
(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile
CID 2778433
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
CID 1740874
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine
CID 7019310
(4-Bromo-1,3-dimethylpyrazol-5-yl)methanamine;dihydrochloride
CID 177799193
2-(4-Bromo-3,5-dimethylpyrazolyl)-1-(hydroxyimino)ethylamine
CID 5375067
4-bromo-1-ethyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 118357694
1-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-methylmethanamine
CID 164086160
Acetamide oxime, 2-(4-bromo-3,5-dimethyl-1-pyrazolyl)-
CID 9603620

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide (CID 2820281) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide is Cc1nn(CC(N)=S)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide?
The InChIKey is GCUCQQALIUJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3S/c1-4-7(8)5(2)11(10-4)3-6(9)12/h3H2,1-2H3,(H2,9,12).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide has a molecular weight of 248.15 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide is sourced from PubChem (CID 2820281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).