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

C12H19N3OS — CID 114157476

IUPAC5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCCC2CCC2)c1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-8-10(11(13)17)12(15(2)14-8)16-7-6-9-4-3-5-9/h9H,3-7H2,1-2H3,(H2,13,17)
InChIKeyAEDLVUISRXVAQU-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.93
Rot. Bonds5

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

5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 114157476) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID114157476
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCCC2CCC2)c1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-8-10(11(13)17)12(15(2)14-8)16-7-6-9-4-3-5-9/h9H,3-7H2,1-2H3,(H2,13,17)
InChIKeyAEDLVUISRXVAQU-UHFFFAOYSA-N
XLogP1.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758810
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carboxamide
CID 63757545
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide
CID 55242116
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 82004264
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
CID 55243865
1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
CID 66277617
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758420
1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide
CID 63758804
2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide
CID 106201703

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 114157476) is 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(OCCC2CCC2)c1C(N)=S.
What is the InChIKey of 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is AEDLVUISRXVAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8-10(11(13)17)12(15(2)14-8)16-7-6-9-4-3-5-9/h9H,3-7H2,1-2H3,(H2,13,17).
What are the key properties of 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 114157476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).