5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide

C14H21N3O2S2 — CID 114614762

IUPAC5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2ccc(C(N)=S)nc2)C1
InChIInChI=1S/C14H21N3O2S2/c1-9-6-10(2)11(3)17(8-9)21(18,19)12-4-5-13(14(15)20)16-7-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,15,20)
InChIKeyWJZBHYWJQGMSNB-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.77
Rot. Bonds3

About 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide

5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 114614762) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
PubChem CID114614762
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2ccc(C(N)=S)nc2)C1
InChIInChI=1S/C14H21N3O2S2/c1-9-6-10(2)11(3)17(8-9)21(18,19)12-4-5-13(14(15)20)16-7-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,15,20)
InChIKeyWJZBHYWJQGMSNB-UHFFFAOYSA-N
XLogP1.77
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide (CID 114614762) is 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide is CC1CC(C)C(C)N(S(=O)(=O)c2ccc(C(N)=S)nc2)C1.
What is the InChIKey of 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is WJZBHYWJQGMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-9-6-10(2)11(3)17(8-9)21(18,19)12-4-5-13(14(15)20)16-7-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,15,20).
What are the key properties of 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 327.48 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 114614762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).