3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide

C11H15BrN2S — CID 82799163

IUPAC3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC(C)CC)c(Br)c1
InChIInChI=1S/C11H15BrN2S/c1-3-7(2)15-10-5-4-8(11(13)14)6-9(10)12/h4-7H,3H2,1-2H3,(H3,13,14)
InChIKeyZQELUXHDBQDUEN-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide

3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide (PubChem CID 82799163) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
PubChem CID82799163
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC(C)CC)c(Br)c1
InChIInChI=1S/C11H15BrN2S/c1-3-7(2)15-10-5-4-8(11(13)14)6-9(10)12/h4-7H,3H2,1-2H3,(H3,13,14)
InChIKeyZQELUXHDBQDUEN-UHFFFAOYSA-N
XLogP3.62
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.62
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

3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
CID 82799592
3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 82799268
2-butan-2-ylsulfanyl-6-fluorobenzenecarboximidamide
CID 79523193
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750100
3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749969
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
3-butan-2-ylbenzenecarboximidamide
CID 129164232
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide?
The IUPAC name of 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide (CID 82799163) is 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(SC(C)CC)c(Br)c1.
What is the InChIKey of 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide?
The InChIKey is ZQELUXHDBQDUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-3-7(2)15-10-5-4-8(11(13)14)6-9(10)12/h4-7H,3H2,1-2H3,(H3,13,14).
What are the key properties of 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide?
3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide has a molecular weight of 287.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 82799163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).