3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide

C13H19N3O3S — CID 63962522

IUPAC3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCC(C)CSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3S/c1-9(8-20-3)7-15-13(17)10-4-5-12(16(18)19)11(6-10)14-2/h4-6,9,14H,7-8H2,1-3H3,(H,15,17)
InChIKeyYZGCUUSJYAIIGZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.37
Rot. Bonds7

About 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide

3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide (PubChem CID 63962522) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
PubChem CID63962522
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCC(C)CSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3S/c1-9(8-20-3)7-15-13(17)10-4-5-12(16(18)19)11(6-10)14-2/h4-6,9,14H,7-8H2,1-3H3,(H,15,17)
InChIKeyYZGCUUSJYAIIGZ-UHFFFAOYSA-N
XLogP2.37
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.37
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

3-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63961052
3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63963591
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
CID 55102981
4-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63961042
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
The IUPAC name of 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide (CID 63962522) is 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
The canonical SMILES for 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide is CNc1cc(C(=O)NCC(C)CSC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
The InChIKey is YZGCUUSJYAIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(8-20-3)7-15-13(17)10-4-5-12(16(18)19)11(6-10)14-2/h4-6,9,14H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide?
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide has a molecular weight of 297.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 63962522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).