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

C11H15N3O2S3 — CID 66382679

IUPAC6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide
SMILESCS(=O)(=O)C1CSCCN1c1cccc(C(N)=S)n1
InChIInChI=1S/C11H15N3O2S3/c1-19(15,16)10-7-18-6-5-14(10)9-4-2-3-8(13-9)11(12)17/h2-4,10H,5-7H2,1H3,(H2,12,17)
InChIKeyGZRDAGNMYXYYJO-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.64
Rot. Bonds3

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

6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide (PubChem CID 66382679) has the molecular formula C11H15N3O2S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide
PubChem CID66382679
Molecular FormulaC11H15N3O2S3
Molecular Weight317.46 g/mol
Exact Mass317.03
IUPAC Name6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide
SMILESCS(=O)(=O)C1CSCCN1c1cccc(C(N)=S)n1
InChIInChI=1S/C11H15N3O2S3/c1-19(15,16)10-7-18-6-5-14(10)9-4-2-3-8(13-9)11(12)17/h2-4,10H,5-7H2,1H3,(H2,12,17)
InChIKeyGZRDAGNMYXYYJO-UHFFFAOYSA-N
XLogP0.64
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.64
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 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide?
The IUPAC name of 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide (CID 66382679) is 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide?
The canonical SMILES for 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide is CS(=O)(=O)C1CSCCN1c1cccc(C(N)=S)n1.
What is the InChIKey of 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide?
The InChIKey is GZRDAGNMYXYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S3/c1-19(15,16)10-7-18-6-5-14(10)9-4-2-3-8(13-9)11(12)17/h2-4,10H,5-7H2,1H3,(H2,12,17).
What are the key properties of 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide?
6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide has a molecular weight of 317.46 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonylthiomorpholin-4-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 66382679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).