2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide

C12H17N3OS — CID 24693283

IUPAC2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide
SMILESCC1CN(c2ncccc2C(N)=S)CC(C)O1
InChIInChI=1S/C12H17N3OS/c1-8-6-15(7-9(2)16-8)12-10(11(13)17)4-3-5-14-12/h3-5,8-9H,6-7H2,1-2H3,(H2,13,17)
InChIKeyCHMWAXSGVMVTAL-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.33
Rot. Bonds2

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

2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide (PubChem CID 24693283) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide
PubChem CID24693283
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide
SMILESCC1CN(c2ncccc2C(N)=S)CC(C)O1
InChIInChI=1S/C12H17N3OS/c1-8-6-15(7-9(2)16-8)12-10(11(13)17)4-3-5-14-12/h3-5,8-9H,6-7H2,1-2H3,(H2,13,17)
InChIKeyCHMWAXSGVMVTAL-UHFFFAOYSA-N
XLogP1.33
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.33
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 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide (CID 24693283) is 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide is CC1CN(c2ncccc2C(N)=S)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide?
The InChIKey is CHMWAXSGVMVTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-6-15(7-9(2)16-8)12-10(11(13)17)4-3-5-14-12/h3-5,8-9H,6-7H2,1-2H3,(H2,13,17).
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide?
2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 24693283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).