5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide

C10H13BrN2OS — CID 114893629

IUPAC5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1SCCOC
InChIInChI=1S/C10H13BrN2OS/c1-14-4-5-15-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H3,12,13)
InChIKeyNDLAGRHRZHOJMM-UHFFFAOYSA-N
MW289.20 g/mol
LogP2.47
Rot. Bonds5

About 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide

5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide (PubChem CID 114893629) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
PubChem CID114893629
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1SCCOC
InChIInChI=1S/C10H13BrN2OS/c1-14-4-5-15-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H3,12,13)
InChIKeyNDLAGRHRZHOJMM-UHFFFAOYSA-N
XLogP2.47
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 114893666
2-bromo-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114884393
5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
CID 114893597
5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 114893594
5-fluoro-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 63667150
5-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarboximidamide
CID 114892966
2-fluoro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 79522698
5-bromo-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 114893614
5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
CID 114893432
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
5-amino-2-(2-methoxyethylsulfanyl)benzamide
CID 61306151
2-[4-bromo-2-(2-methoxyethylsulfanyl)phenyl]ethanamine
CID 63819496

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide (CID 114893629) is 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1SCCOC.
What is the InChIKey of 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is NDLAGRHRZHOJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-14-4-5-15-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H3,12,13).
What are the key properties of 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide?
5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide has a molecular weight of 289.20 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 114893629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).