2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

C12H16BrN3O2S2 — CID 107279347

IUPAC2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSCC2S(C)(=O)=O)cc1Br
InChIInChI=1S/C12H16BrN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)8-2-3-9(12(14)15)10(13)6-8/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15)
InChIKeyNNPXIFZEINEKQZ-UHFFFAOYSA-N
MW378.32 g/mol
LogP1.66
Rot. Bonds3

About 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (PubChem CID 107279347) has the molecular formula C12H16BrN3O2S2 and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
PubChem CID107279347
Molecular FormulaC12H16BrN3O2S2
Molecular Weight378.32 g/mol
Exact Mass376.99
IUPAC Name2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSCC2S(C)(=O)=O)cc1Br
InChIInChI=1S/C12H16BrN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)8-2-3-9(12(14)15)10(13)6-8/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15)
InChIKeyNNPXIFZEINEKQZ-UHFFFAOYSA-N
XLogP1.66
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (CID 107279347) is 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCSCC2S(C)(=O)=O)cc1Br.
What is the InChIKey of 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The InChIKey is NNPXIFZEINEKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)8-2-3-9(12(14)15)10(13)6-8/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15).
What are the key properties of 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide has a molecular weight of 378.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 107279347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).