4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide

C13H19N3O2S3 — CID 66382485

IUPAC4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N2CCSCC2S(C)(=O)=O)n1
InChIInChI=1S/C13H19N3O2S3/c1-8-6-9(2)15-13(11(8)12(14)19)16-4-5-20-7-10(16)21(3,17)18/h6,10H,4-5,7H2,1-3H3,(H2,14,19)
InChIKeyINLGZQLCASNYGL-UHFFFAOYSA-N
MW345.52 g/mol
LogP1.26
Rot. Bonds3

About 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide

4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide (PubChem CID 66382485) has the molecular formula C13H19N3O2S3 and a molecular weight of 345.52 g/mol. Its IUPAC name is 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide
PubChem CID66382485
Molecular FormulaC13H19N3O2S3
Molecular Weight345.52 g/mol
Exact Mass345.06
IUPAC Name4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N2CCSCC2S(C)(=O)=O)n1
InChIInChI=1S/C13H19N3O2S3/c1-8-6-9(2)15-13(11(8)12(14)19)16-4-5-20-7-10(16)21(3,17)18/h6,10H,4-5,7H2,1-3H3,(H2,14,19)
InChIKeyINLGZQLCASNYGL-UHFFFAOYSA-N
XLogP1.26
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide?
The IUPAC name of 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide (CID 66382485) is 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide?
The canonical SMILES for 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N2CCSCC2S(C)(=O)=O)n1.
What is the InChIKey of 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide?
The InChIKey is INLGZQLCASNYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S3/c1-8-6-9(2)15-13(11(8)12(14)19)16-4-5-20-7-10(16)21(3,17)18/h6,10H,4-5,7H2,1-3H3,(H2,14,19).
What are the key properties of 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide?
4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide has a molecular weight of 345.52 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 66382485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).