5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide

C13H22N4OS — CID 55242689

IUPAC5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCCCC2CCO)c1C(N)=S
InChIInChI=1S/C13H22N4OS/c1-9-11(12(14)19)13(16(2)15-9)17-7-4-3-5-10(17)6-8-18/h10,18H,3-8H2,1-2H3,(H2,14,19)
InChIKeyROASKXHTYMUXCC-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.10
Rot. Bonds4

About 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide

5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 55242689) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID55242689
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCCCC2CCO)c1C(N)=S
InChIInChI=1S/C13H22N4OS/c1-9-11(12(14)19)13(16(2)15-9)17-7-4-3-5-10(17)6-8-18/h10,18H,3-8H2,1-2H3,(H2,14,19)
InChIKeyROASKXHTYMUXCC-UHFFFAOYSA-N
XLogP1.10
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide (CID 55242689) is 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N2CCCCC2CCO)c1C(N)=S.
What is the InChIKey of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ROASKXHTYMUXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9-11(12(14)19)13(16(2)15-9)17-7-4-3-5-10(17)6-8-18/h10,18H,3-8H2,1-2H3,(H2,14,19).
What are the key properties of 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 282.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 55242689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).