5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide

C11H15BrN2OS — CID 114893666

IUPAC5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1SCCCOC
InChIInChI=1S/C11H15BrN2OS/c1-15-5-2-6-16-10-4-3-8(12)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H3,13,14)
InChIKeyXJULDGVBYQCLPF-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.86
Rot. Bonds6

About 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide

5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide (PubChem CID 114893666) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
PubChem CID114893666
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1SCCCOC
InChIInChI=1S/C11H15BrN2OS/c1-15-5-2-6-16-10-4-3-8(12)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H3,13,14)
InChIKeyXJULDGVBYQCLPF-UHFFFAOYSA-N
XLogP2.86
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.86
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-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114893629
2-(3-methoxypropylsulfanyl)pyridine-3-carboximidamide
CID 63856837
5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
CID 114893597
5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 114893594
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
5-fluoro-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 63667150
5-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarboximidamide
CID 114892966
5-bromo-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 114893614
2-bromo-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114884393
6-(3-methoxypropylsulfanyl)pyridine-2-carboximidamide
CID 64595015
5-bromo-2-(dibutylamino)benzenecarboximidamide
CID 114892850
2-bromo-3-fluoro-4-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide (CID 114893666) is 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1SCCCOC.
What is the InChIKey of 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide?
The InChIKey is XJULDGVBYQCLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-15-5-2-6-16-10-4-3-8(12)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H3,13,14).
What are the key properties of 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide?
5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide has a molecular weight of 303.23 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 114893666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).