3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

C12H16FN3O2S2 — CID 66384135

IUPAC3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSCC2S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H16FN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)10-3-2-8(12(14)15)6-9(10)13/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15)
InChIKeyNGRMMUIYNPKPMY-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.03
Rot. Bonds3

About 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (PubChem CID 66384135) has the molecular formula C12H16FN3O2S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
PubChem CID66384135
Molecular FormulaC12H16FN3O2S2
Molecular Weight317.41 g/mol
Exact Mass317.07
IUPAC Name3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSCC2S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H16FN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)10-3-2-8(12(14)15)6-9(10)13/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15)
InChIKeyNGRMMUIYNPKPMY-UHFFFAOYSA-N
XLogP1.03
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66383560
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]ethanone
CID 66384669
2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 107279347
2-(3-methylsulfonylthiomorpholin-4-yl)pyrimidine-4-carboximidamide
CID 107550579
4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid
CID 82904159
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66383947
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382393

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (CID 66384135) is 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCSCC2S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The InChIKey is NGRMMUIYNPKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)10-3-2-8(12(14)15)6-9(10)13/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15).
What are the key properties of 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide has a molecular weight of 317.41 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 66384135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).