6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine

C14H18N4O2S — CID 80784346

IUPAC6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(NC(C)c2ccc(C)s2)n1
InChIInChI=1S/C14H18N4O2S/c1-4-15-13-8-6-11(18(19)20)14(17-13)16-10(3)12-7-5-9(2)21-12/h5-8,10H,4H2,1-3H3,(H2,15,16,17)
InChIKeyQCTDGQLPWKXTAF-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.96
Rot. Bonds6

About 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine

6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80784346) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80784346
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(NC(C)c2ccc(C)s2)n1
InChIInChI=1S/C14H18N4O2S/c1-4-15-13-8-6-11(18(19)20)14(17-13)16-10(3)12-7-5-9(2)21-12/h5-8,10H,4H2,1-3H3,(H2,15,16,17)
InChIKeyQCTDGQLPWKXTAF-UHFFFAOYSA-N
XLogP3.96
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 80848436
2-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutanamide
CID 106347523
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
6-N-ethyl-2-N-[1-(furan-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
CID 80781940
6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447678
6-N-ethyl-2-N-(1-methylcyclopropyl)-3-nitropyridine-2,6-diamine
CID 113486256
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885
N-ethyl-6-hydrazinyl-3-nitropyridin-2-amine
CID 80932567

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine (CID 80784346) is 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine is CCNc1ccc([N+](=O)[O-])c(NC(C)c2ccc(C)s2)n1.
What is the InChIKey of 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is QCTDGQLPWKXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-15-13-8-6-11(18(19)20)14(17-13)16-10(3)12-7-5-9(2)21-12/h5-8,10H,4H2,1-3H3,(H2,15,16,17).
What are the key properties of 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine?
6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 306.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80784346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).