5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide

C12H17N3O3S2 — CID 114614163

IUPAC5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
SMILESCCC1CN(S(=O)(=O)c2ccc(C(N)=S)nc2)CCO1
InChIInChI=1S/C12H17N3O3S2/c1-2-9-8-15(5-6-18-9)20(16,17)10-3-4-11(12(13)19)14-7-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,13,19)
InChIKeyLNSVIUQLYAPGQU-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.52
Rot. Bonds4

About 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide

5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 114614163) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
PubChem CID114614163
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
SMILESCCC1CN(S(=O)(=O)c2ccc(C(N)=S)nc2)CCO1
InChIInChI=1S/C12H17N3O3S2/c1-2-9-8-15(5-6-18-9)20(16,17)10-3-4-11(12(13)19)14-7-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,13,19)
InChIKeyLNSVIUQLYAPGQU-UHFFFAOYSA-N
XLogP0.52
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.52
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 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide (CID 114614163) is 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide is CCC1CN(S(=O)(=O)c2ccc(C(N)=S)nc2)CCO1.
What is the InChIKey of 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is LNSVIUQLYAPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-2-9-8-15(5-6-18-9)20(16,17)10-3-4-11(12(13)19)14-7-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,13,19).
What are the key properties of 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 315.42 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 114614163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).