6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine

C12H20N4O2S — CID 112667980

IUPAC6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(N(C)C(C)CSC)n1
InChIInChI=1S/C12H20N4O2S/c1-5-13-11-7-6-10(16(17)18)12(14-11)15(3)9(2)8-19-4/h6-7,9H,5,8H2,1-4H3,(H,13,14)
InChIKeyPQPQVAIMILICFW-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.61
Rot. Bonds7

About 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine

6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine (PubChem CID 112667980) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
PubChem CID112667980
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(N(C)C(C)CSC)n1
InChIInChI=1S/C12H20N4O2S/c1-5-13-11-7-6-10(16(17)18)12(14-11)15(3)9(2)8-19-4/h6-7,9H,5,8H2,1-4H3,(H,13,14)
InChIKeyPQPQVAIMILICFW-UHFFFAOYSA-N
XLogP2.61
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 115988738
2-N-cyclohexyl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80761700
6-N-ethyl-2-N-methyl-3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80782981
2-N-butan-2-yl-2-N-butyl-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80788368
2-N-[2-(dimethylamino)ethyl]-6-N-ethyl-3-nitro-2-N-propylpyridine-2,6-diamine
CID 80796707
6-N-ethyl-2-N-methyl-3-nitro-2-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 80774376
2-N-butan-2-yl-6-N-ethyl-2-N-(2-methoxyethyl)-3-nitropyridine-2,6-diamine
CID 80787747
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
6-N-ethyl-2-N-methyl-2-N-(2-methylcyclohexyl)-3-nitropyridine-2,6-diamine
CID 80788382
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol
CID 80856654
N-ethyl-6-(3-methylbutylsulfanyl)-5-nitropyridin-2-amine
CID 107766034

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine (CID 112667980) is 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine is CCNc1ccc([N+](=O)[O-])c(N(C)C(C)CSC)n1.
What is the InChIKey of 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is PQPQVAIMILICFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-5-13-11-7-6-10(16(17)18)12(14-11)15(3)9(2)8-19-4/h6-7,9H,5,8H2,1-4H3,(H,13,14).
What are the key properties of 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine?
6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 284.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 112667980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).