2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide

C12H17BrN2S — CID 107750121

IUPAC2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1SCC(C)CC
InChIInChI=1S/C12H17BrN2S/c1-3-8(2)7-16-10-6-4-5-9(13)11(10)12(14)15/h4-6,8H,3,7H2,1-2H3,(H3,14,15)
InChIKeyHJKVNASTZLLJLW-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.87
Rot. Bonds5

About 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide

2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide (PubChem CID 107750121) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
PubChem CID107750121
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1SCC(C)CC
InChIInChI=1S/C12H17BrN2S/c1-3-8(2)7-16-10-6-4-5-9(13)11(10)12(14)15/h4-6,8H,3,7H2,1-2H3,(H3,14,15)
InChIKeyHJKVNASTZLLJLW-UHFFFAOYSA-N
XLogP3.87
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380
2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 113385931
2-bromo-6-methylsulfanylbenzenecarboximidamide
CID 114884401
2-bromo-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114884393
2-bromo-6-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114884449
2-fluoro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 79522863
2-chloro-6-ethylsulfanylbenzenecarboximidamide
CID 62495699
2-ethylsulfanyl-N'-hydroxy-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107749725
2-bromo-6-(4-butan-2-ylphenoxy)benzenecarboximidamide
CID 107665095
2-bromo-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzenecarboximidamide
CID 114884443
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750100
2-bromo-6-(4-butan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 114883773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide (CID 107750121) is 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1SCC(C)CC.
What is the InChIKey of 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide?
The InChIKey is HJKVNASTZLLJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-8(2)7-16-10-6-4-5-9(13)11(10)12(14)15/h4-6,8H,3,7H2,1-2H3,(H3,14,15).
What are the key properties of 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide?
2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide has a molecular weight of 301.25 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107750121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).