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

C12H17N3O3S — CID 115549100

IUPAC3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
SMILESCCNc1cccc(C(=O)NCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3S/c1-3-13-10-6-4-5-9(11(10)15(17)18)12(16)14-7-8-19-2/h4-6,13H,3,7-8H2,1-2H3,(H,14,16)
InChIKeyAFOWILUFZQOUQW-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.12
Rot. Bonds7

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

3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide (PubChem CID 115549100) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
PubChem CID115549100
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
SMILESCCNc1cccc(C(=O)NCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3S/c1-3-13-10-6-4-5-9(11(10)15(17)18)12(16)14-7-8-19-2/h4-6,13H,3,7-8H2,1-2H3,(H,14,16)
InChIKeyAFOWILUFZQOUQW-UHFFFAOYSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408519
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-(ethylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540515
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 115548971
3-(ethylamino)-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 115548455
3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
CID 115549338
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
The IUPAC name of 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide (CID 115549100) is 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
The canonical SMILES for 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide is CCNc1cccc(C(=O)NCCSC)c1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
The InChIKey is AFOWILUFZQOUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-13-10-6-4-5-9(11(10)15(17)18)12(16)14-7-8-19-2/h4-6,13H,3,7-8H2,1-2H3,(H,14,16).
What are the key properties of 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide has a molecular weight of 283.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide is sourced from PubChem (CID 115549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).