3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide

C13H18N2O3S2 — CID 43562909

IUPAC3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCCC1CN(S(=O)(=O)c2cccc(C(N)=S)c2)CCO1
InChIInChI=1S/C13H18N2O3S2/c1-2-11-9-15(6-7-18-11)20(16,17)12-5-3-4-10(8-12)13(14)19/h3-5,8,11H,2,6-7,9H2,1H3,(H2,14,19)
InChIKeyCAEHZSWAAUDLDM-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.12
Rot. Bonds4

About 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide

3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide (PubChem CID 43562909) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
PubChem CID43562909
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCCC1CN(S(=O)(=O)c2cccc(C(N)=S)c2)CCO1
InChIInChI=1S/C13H18N2O3S2/c1-2-11-9-15(6-7-18-11)20(16,17)12-5-3-4-10(8-12)13(14)19/h3-5,8,11H,2,6-7,9H2,1H3,(H2,14,19)
InChIKeyCAEHZSWAAUDLDM-UHFFFAOYSA-N
XLogP1.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylmorpholin-4-yl)sulfonylaniline
CID 43562350
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163
3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 79083016
[(2R)-4-(3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252952
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 102957915
4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
CID 113242547
4-(3-chlorophenyl)sulfonylmorpholine-2-carbothioamide
CID 79675206
4-(benzenesulfonyl)morpholine-2-carbothioamide
CID 79674762
5-(2-ethylmorpholin-4-yl)sulfonylpyrimidin-2-amine
CID 62147516
4-(2-ethylmorpholin-4-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43562582
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide (CID 43562909) is 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide is CCC1CN(S(=O)(=O)c2cccc(C(N)=S)c2)CCO1.
What is the InChIKey of 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The InChIKey is CAEHZSWAAUDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-2-11-9-15(6-7-18-11)20(16,17)12-5-3-4-10(8-12)13(14)19/h3-5,8,11H,2,6-7,9H2,1H3,(H2,14,19).
What are the key properties of 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 43562909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).