2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide

C12H15BrFN3S — CID 107536578

IUPAC2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSC(C)C2)c(F)c1Br
InChIInChI=1S/C12H15BrFN3S/c1-7-6-17(4-5-18-7)9-3-2-8(12(15)16)10(13)11(9)14/h2-3,7H,4-6H2,1H3,(H3,15,16)
InChIKeyLXFPDINIGCIVTR-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.81
Rot. Bonds2

About 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide

2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide (PubChem CID 107536578) has the molecular formula C12H15BrFN3S and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide
PubChem CID107536578
Molecular FormulaC12H15BrFN3S
Molecular Weight332.24 g/mol
Exact Mass331.02
IUPAC Name2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSC(C)C2)c(F)c1Br
InChIInChI=1S/C12H15BrFN3S/c1-7-6-17(4-5-18-7)9-3-2-8(12(15)16)10(13)11(9)14/h2-3,7H,4-6H2,1H3,(H3,15,16)
InChIKeyLXFPDINIGCIVTR-UHFFFAOYSA-N
XLogP2.81
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide (CID 107536578) is 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCSC(C)C2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide?
The InChIKey is LXFPDINIGCIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3S/c1-7-6-17(4-5-18-7)9-3-2-8(12(15)16)10(13)11(9)14/h2-3,7H,4-6H2,1H3,(H3,15,16).
What are the key properties of 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide?
2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide has a molecular weight of 332.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 107536578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).