N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine

C12H19N3O2S — CID 107766034

IUPACN-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
SMILESCCNc1ccc([N+](=O)[O-])c(SCCC(C)C)n1
InChIInChI=1S/C12H19N3O2S/c1-4-13-11-6-5-10(15(16)17)12(14-11)18-8-7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)
InChIKeyGHQUJDBEDHMXMY-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.56
Rot. Bonds7

About N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine

N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine (PubChem CID 107766034) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
PubChem CID107766034
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
SMILESCCNc1ccc([N+](=O)[O-])c(SCCC(C)C)n1
InChIInChI=1S/C12H19N3O2S/c1-4-13-11-6-5-10(15(16)17)12(14-11)18-8-7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)
InChIKeyGHQUJDBEDHMXMY-UHFFFAOYSA-N
XLogP3.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
CID 80883977
tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
CID 116688261
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
(5-nitro-6-propylsulfanyl-2-pyridinyl)hydrazine
CID 80924423
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-5-nitropyridin-2-amine
CID 106928658
N-ethyl-5-nitro-6-octan-2-yloxypyridin-2-amine
CID 80842189
2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
CID 112667980
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012
N-ethyl-6-[2-(2-methylpropoxy)ethoxy]-5-nitropyridin-2-amine
CID 106451264

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine?
The IUPAC name of N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine (CID 107766034) is N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine?
The canonical SMILES for N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine is CCNc1ccc([N+](=O)[O-])c(SCCC(C)C)n1.
What is the InChIKey of N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine?
The InChIKey is GHQUJDBEDHMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-13-11-6-5-10(15(16)17)12(14-11)18-8-7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,13,14).
What are the key properties of N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine?
N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine has a molecular weight of 269.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 107766034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).