5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide

C13H17FN2O3S2 — CID 63289053

IUPAC5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O3S2/c1-13(2)8-19-6-5-16(13)21(17,18)9-3-4-11(14)10(7-9)12(15)20/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyGSYAOTLZPMCIQR-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.26
Rot. Bonds3

About 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide

5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide (PubChem CID 63289053) has the molecular formula C13H17FN2O3S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide
PubChem CID63289053
Molecular FormulaC13H17FN2O3S2
Molecular Weight332.42 g/mol
Exact Mass332.07
IUPAC Name5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O3S2/c1-13(2)8-19-6-5-16(13)21(17,18)9-3-4-11(14)10(7-9)12(15)20/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyGSYAOTLZPMCIQR-UHFFFAOYSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.26
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

5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-methoxybenzamide
CID 146024510
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
CID 146132870
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106997855
4-(4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507393
[2-chloro-4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]methanol
CID 107090677
4-(4-methoxy-3-methylphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507401
1-[3-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]ethanol
CID 61428098
4-(3-chloro-4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 47387477
1-[4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 112507427
3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 154794697
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3,5-dimethylaniline
CID 79588769
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 61433214

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide (CID 63289053) is 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide is CC1(C)COCCN1S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide?
The InChIKey is GSYAOTLZPMCIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2/c1-13(2)8-19-6-5-16(13)21(17,18)9-3-4-11(14)10(7-9)12(15)20/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20).
What are the key properties of 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide?
5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide has a molecular weight of 332.42 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 63289053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).