N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide

C12H17N3O3S — CID 112664132

IUPACN-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)N(C)CCSC)c1
InChIInChI=1S/C12H17N3O3S/c1-13-9-4-5-11(15(17)18)10(8-9)12(16)14(2)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyJOHNURDVHLEJBI-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.07
Rot. Bonds6

About N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide

N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide (PubChem CID 112664132) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
PubChem CID112664132
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)N(C)CCSC)c1
InChIInChI=1S/C12H17N3O3S/c1-13-9-4-5-11(15(17)18)10(8-9)12(16)14(2)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyJOHNURDVHLEJBI-UHFFFAOYSA-N
XLogP2.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.07
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]-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63726710
N-cyclopropyl-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62170323
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
5-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63007889
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-2-nitrobenzamide
CID 63939145
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
The IUPAC name of N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide (CID 112664132) is N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide.
What is the SMILES notation for N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
The canonical SMILES for N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide is CNc1ccc([N+](=O)[O-])c(C(=O)N(C)CCSC)c1.
What is the InChIKey of N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
The InChIKey is JOHNURDVHLEJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-13-9-4-5-11(15(17)18)10(8-9)12(16)14(2)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide?
N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide has a molecular weight of 283.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide is sourced from PubChem (CID 112664132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).