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

C13H16ClN3S — CID 118726523

IUPACN-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine
SMILESCCCCNc1nc2cc(Cl)ccc2nc1SC
InChIInChI=1S/C13H16ClN3S/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)
InChIKeyQFWJHNIUNCEGIV-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.22
Rot. Bonds5

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

N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine (PubChem CID 118726523) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine.

Molecular Properties

Compound NameN-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine
PubChem CID118726523
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine
SMILESCCCCNc1nc2cc(Cl)ccc2nc1SC
InChIInChI=1S/C13H16ClN3S/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)
InChIKeyQFWJHNIUNCEGIV-UHFFFAOYSA-N
XLogP4.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.22
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-7-chloro-3-methylsulfanylquinoxalin-2-amine?
The IUPAC name of N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine (CID 118726523) is N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine.
What is the SMILES notation for N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine?
The canonical SMILES for N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine is CCCCNc1nc2cc(Cl)ccc2nc1SC.
What is the InChIKey of N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine?
The InChIKey is QFWJHNIUNCEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/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 N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine?
N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine has a molecular weight of 281.81 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-chloro-3-methylsulfanylquinoxalin-2-amine is sourced from PubChem (CID 118726523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).