2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide

C13H19N3O3S — CID 115987227

IUPAC2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
SMILESCCNc1c(C(=O)N(C)CCSC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3S/c1-4-14-12-10(6-5-7-11(12)16(18)19)13(17)15(2)8-9-20-3/h5-7,14H,4,8-9H2,1-3H3
InChIKeyWWGRXBAWOPRUCC-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.46
Rot. Bonds7

About 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide

2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide (PubChem CID 115987227) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
PubChem CID115987227
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
SMILESCCNc1c(C(=O)N(C)CCSC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3S/c1-4-14-12-10(6-5-7-11(12)16(18)19)13(17)15(2)8-9-20-3/h5-7,14H,4,8-9H2,1-3H3
InChIKeyWWGRXBAWOPRUCC-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.46
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

N-[2-(dimethylamino)ethyl]-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 115937177
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 112664132
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 112580647
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-carboxamide
CID 112664065
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107351594
2-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268
2-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 115936610
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
N-ethyl-2-hydrazinyl-3-nitrobenzamide
CID 112580670
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide?
The IUPAC name of 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide (CID 115987227) is 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide.
What is the SMILES notation for 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide?
The canonical SMILES for 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide is CCNc1c(C(=O)N(C)CCSC)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide?
The InChIKey is WWGRXBAWOPRUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-14-12-10(6-5-7-11(12)16(18)19)13(17)15(2)8-9-20-3/h5-7,14H,4,8-9H2,1-3H3.
What are the key properties of 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide?
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide has a molecular weight of 297.38 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide is sourced from PubChem (CID 115987227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).