3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide

C10H13BrN2O2S2 — CID 82799592

IUPAC3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C10H13BrN2O2S2/c1-17(14,15)5-4-16-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H3,12,13)
InChIKeyPWOULLZCNXCRJZ-UHFFFAOYSA-N
MW337.26 g/mol
LogP1.87
Rot. Bonds5

About 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide

3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide (PubChem CID 82799592) has the molecular formula C10H13BrN2O2S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
PubChem CID82799592
Molecular FormulaC10H13BrN2O2S2
Molecular Weight337.26 g/mol
Exact Mass335.96
IUPAC Name3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C10H13BrN2O2S2/c1-17(14,15)5-4-16-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H3,12,13)
InChIKeyPWOULLZCNXCRJZ-UHFFFAOYSA-N
XLogP1.87
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
CID 63659215
3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
CID 82799163
2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide
CID 81051551
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 82799268
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 82787062
3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749969
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide (CID 82799592) is 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCCS(C)(=O)=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide?
The InChIKey is PWOULLZCNXCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S2/c1-17(14,15)5-4-16-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H3,12,13).
What are the key properties of 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide?
3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide has a molecular weight of 337.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 82799592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).