N-butyl-3-methylsulfanylquinoxalin-2-amine

C13H17N3S — CID 118726512

IUPACN-butyl-3-methylsulfanylquinoxalin-2-amine
SMILESCCCCNc1nc2ccccc2nc1SC
InChIInChI=1S/C13H17N3S/c1-3-4-9-14-12-13(17-2)16-11-8-6-5-7-10(11)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyZTACFZHMZWFGOZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.56
Rot. Bonds5

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

N-butyl-3-methylsulfanylquinoxalin-2-amine (PubChem CID 118726512) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-butyl-3-methylsulfanylquinoxalin-2-amine.

Molecular Properties

Compound NameN-butyl-3-methylsulfanylquinoxalin-2-amine
PubChem CID118726512
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-butyl-3-methylsulfanylquinoxalin-2-amine
SMILESCCCCNc1nc2ccccc2nc1SC
InChIInChI=1S/C13H17N3S/c1-3-4-9-14-12-13(17-2)16-11-8-6-5-7-10(11)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyZTACFZHMZWFGOZ-UHFFFAOYSA-N
XLogP3.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methylsulfanylquinoxalin-2-amine?
The IUPAC name of N-butyl-3-methylsulfanylquinoxalin-2-amine (CID 118726512) is N-butyl-3-methylsulfanylquinoxalin-2-amine.
What is the SMILES notation for N-butyl-3-methylsulfanylquinoxalin-2-amine?
The canonical SMILES for N-butyl-3-methylsulfanylquinoxalin-2-amine is CCCCNc1nc2ccccc2nc1SC.
What is the InChIKey of N-butyl-3-methylsulfanylquinoxalin-2-amine?
The InChIKey is ZTACFZHMZWFGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-4-9-14-12-13(17-2)16-11-8-6-5-7-10(11)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of N-butyl-3-methylsulfanylquinoxalin-2-amine?
N-butyl-3-methylsulfanylquinoxalin-2-amine has a molecular weight of 247.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methylsulfanylquinoxalin-2-amine is sourced from PubChem (CID 118726512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).