4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide

C13H22N4O2S2 — CID 107161279

IUPAC4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C13H22N4O2S2/c1-9-11(10(2)16(4)15-9)21(18,19)17-7-5-13(3,6-8-17)12(14)20/h5-8H2,1-4H3,(H2,14,20)
InChIKeyPQYSMWQTAHEVRO-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.11
Rot. Bonds3

About 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide

4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide (PubChem CID 107161279) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide
PubChem CID107161279
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C13H22N4O2S2/c1-9-11(10(2)16(4)15-9)21(18,19)17-7-5-13(3,6-8-17)12(14)20/h5-8H2,1-4H3,(H2,14,20)
InChIKeyPQYSMWQTAHEVRO-UHFFFAOYSA-N
XLogP1.11
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.11
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 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide (CID 107161279) is 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide?
The InChIKey is PQYSMWQTAHEVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-9-11(10(2)16(4)15-9)21(18,19)17-7-5-13(3,6-8-17)12(14)20/h5-8H2,1-4H3,(H2,14,20).
What are the key properties of 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide?
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide has a molecular weight of 330.48 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).