N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine

C12H13N3O2S — CID 60726466

IUPACN-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
SMILESCSCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H13N3O2S/c1-18-8-7-13-10-4-5-11(15(16)17)9-3-2-6-14-12(9)10/h2-6,13H,7-8H2,1H3
InChIKeyOQNANYYNCYDFEA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.92
Rot. Bonds5

About N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine

N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine (PubChem CID 60726466) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
PubChem CID60726466
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
SMILESCSCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H13N3O2S/c1-18-8-7-13-10-4-5-11(15(16)17)9-3-2-6-14-12(9)10/h2-6,13H,7-8H2,1H3
InChIKeyOQNANYYNCYDFEA-UHFFFAOYSA-N
XLogP2.92
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
CID 115637728
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666
N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide
CID 91653158

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine (CID 60726466) is N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine is CSCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine?
The InChIKey is OQNANYYNCYDFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-18-8-7-13-10-4-5-11(15(16)17)9-3-2-6-14-12(9)10/h2-6,13H,7-8H2,1H3.
What are the key properties of N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine?
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine has a molecular weight of 263.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 60726466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).