7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine

C13H16BrN3S — CID 118726520

IUPAC7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine
SMILESCCCCNc1nc2cc(Br)ccc2nc1SC
InChIInChI=1S/C13H16BrN3S/c1-3-4-7-15-12-13(18-2)17-10-6-5-9(14)8-11(10)16-12/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyBGOUNHJBXRHUMH-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.33
Rot. Bonds5

About 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine

7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine (PubChem CID 118726520) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine.

Molecular Properties

Compound Name7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine
PubChem CID118726520
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine
SMILESCCCCNc1nc2cc(Br)ccc2nc1SC
InChIInChI=1S/C13H16BrN3S/c1-3-4-7-15-12-13(18-2)17-10-6-5-9(14)8-11(10)16-12/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyBGOUNHJBXRHUMH-UHFFFAOYSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine
CID 118726536
N-butyl-3-methylsulfonylquinoxalin-2-amine
CID 118726528
2-[(7-Bromo-3-methylsulfonylquinoxalin-2-yl)amino]ethanol
CID 118726537
N-butyl-3-methylsulfanylquinoxalin-2-amine
CID 118726512
2-[(3-Methylsulfanylquinoxalin-2-yl)amino]ethanol
CID 118726513
2-[(7-Bromo-3-methylsulfanylquinoxalin-2-yl)amino]ethanol
CID 118726521
6-Bromo-3-methyl-2-piperidin-1-ylquinoxaline
CID 122189746
3-[2-(dimethylamino)ethylsulfanyl]-N-propan-2-ylquinoxalin-2-amine
CID 172436272
3-Methylthio-2-quinoxalinamine
CID 605663
8-bromo-N-cyclopropyl-7-fluoro-3-methylquinoxalin-2-amine
CID 89781932
8-bromo-7-fluoro-N-isopropyl-3-methylquinoxalin-2-amine
CID 89782122
8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine
CID 90034625

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine?
The IUPAC name of 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine (CID 118726520) is 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine.
What is the SMILES notation for 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine?
The canonical SMILES for 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine is CCCCNc1nc2cc(Br)ccc2nc1SC.
What is the InChIKey of 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine?
The InChIKey is BGOUNHJBXRHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-4-7-15-12-13(18-2)17-10-6-5-9(14)8-11(10)16-12/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine?
7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine has a molecular weight of 326.26 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine is sourced from PubChem (CID 118726520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).