2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide

C13H18N2O3S2 — CID 43093710

IUPAC2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCC1CN(S(=O)(=O)c2ccccc2C(N)=S)CC(C)O1
InChIInChI=1S/C13H18N2O3S2/c1-9-7-15(8-10(2)18-9)20(16,17)12-6-4-3-5-11(12)13(14)19/h3-6,9-10H,7-8H2,1-2H3,(H2,14,19)
InChIKeyHUAMYLZQOLRIBT-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.12
Rot. Bonds3

About 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide

2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide (PubChem CID 43093710) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
PubChem CID43093710
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCC1CN(S(=O)(=O)c2ccccc2C(N)=S)CC(C)O1
InChIInChI=1S/C13H18N2O3S2/c1-9-7-15(8-10(2)18-9)20(16,17)12-6-4-3-5-11(12)13(14)19/h3-6,9-10H,7-8H2,1-2H3,(H2,14,19)
InChIKeyHUAMYLZQOLRIBT-UHFFFAOYSA-N
XLogP1.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 24690272
(2S,6R)-4-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylnaphthalen-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 27151755
2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 61215800
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide
CID 81202964
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961563
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
[4-(2-hydrazinylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102933332
(2S,6S)-2,6-dimethyl-4-naphthalen-2-ylsulfonylmorpholine
CID 704067
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]benzamide
CID 68507649

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide (CID 43093710) is 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide is CC1CN(S(=O)(=O)c2ccccc2C(N)=S)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The InChIKey is HUAMYLZQOLRIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-7-15(8-10(2)18-9)20(16,17)12-6-4-3-5-11(12)13(14)19/h3-6,9-10H,7-8H2,1-2H3,(H2,14,19).
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 1.12, 3 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)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 43093710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).