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

C13H23N5S — CID 63757044

IUPAC5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCC(N(C)C)CC2)c1C(N)=S
InChIInChI=1S/C13H23N5S/c1-9-11(12(14)19)13(17(4)15-9)18-7-5-10(6-8-18)16(2)3/h10H,5-8H2,1-4H3,(H2,14,19)
InChIKeyQAOKKXYGDAADCD-UHFFFAOYSA-N
MW281.43 g/mol
LogP0.89
Rot. Bonds3

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

5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63757044) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63757044
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCC(N(C)C)CC2)c1C(N)=S
InChIInChI=1S/C13H23N5S/c1-9-11(12(14)19)13(17(4)15-9)18-7-5-10(6-8-18)16(2)3/h10H,5-8H2,1-4H3,(H2,14,19)
InChIKeyQAOKKXYGDAADCD-UHFFFAOYSA-N
XLogP0.89
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
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-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide (CID 63757044) is 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N2CCC(N(C)C)CC2)c1C(N)=S.
What is the InChIKey of 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is QAOKKXYGDAADCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-9-11(12(14)19)13(17(4)15-9)18-7-5-10(6-8-18)16(2)3/h10H,5-8H2,1-4H3,(H2,14,19).
What are the key properties of 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide?
5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 281.43 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).