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

C12H20N4S — CID 113478897

IUPAC5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCC2CCC2)c1C(N)=S
InChIInChI=1S/C12H20N4S/c1-8-10(11(13)17)12(16(2)15-8)14-7-6-9-4-3-5-9/h9,14H,3-7H2,1-2H3,(H2,13,17)
InChIKeyGBMXDIHYMRVHGY-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.96
Rot. Bonds5

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

5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 113478897) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID113478897
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCC2CCC2)c1C(N)=S
InChIInChI=1S/C12H20N4S/c1-8-10(11(13)17)12(16(2)15-8)14-7-6-9-4-3-5-9/h9,14H,3-7H2,1-2H3,(H2,13,17)
InChIKeyGBMXDIHYMRVHGY-UHFFFAOYSA-N
XLogP1.96
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide (CID 113478897) is 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(NCCC2CCC2)c1C(N)=S.
What is the InChIKey of 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is GBMXDIHYMRVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-8-10(11(13)17)12(16(2)15-8)14-7-6-9-4-3-5-9/h9,14H,3-7H2,1-2H3,(H2,13,17).
What are the key properties of 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 252.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 113478897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).