2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide

C12H17N3O3S — CID 115636044

IUPAC2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)CSC
InChIInChI=1S/C12H17N3O3S/c1-8(7-19-3)14-12(16)10-6-9(15(17)18)4-5-11(10)13-2/h4-6,8,13H,7H2,1-3H3,(H,14,16)
InChIKeyNEDMEYYAUVVJGX-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.12
Rot. Bonds6

About 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide

2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide (PubChem CID 115636044) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
PubChem CID115636044
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)CSC
InChIInChI=1S/C12H17N3O3S/c1-8(7-19-3)14-12(16)10-6-9(15(17)18)4-5-11(10)13-2/h4-6,8,13H,7H2,1-3H3,(H,14,16)
InChIKeyNEDMEYYAUVVJGX-UHFFFAOYSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide
CID 55890952
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 9485706
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961456
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide (CID 115636044) is 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)CSC.
What is the InChIKey of 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
The InChIKey is NEDMEYYAUVVJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(7-19-3)14-12(16)10-6-9(15(17)18)4-5-11(10)13-2/h4-6,8,13H,7H2,1-3H3,(H,14,16).
What are the key properties of 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide has a molecular weight of 283.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 115636044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).