N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide

C10H12N2O3S — CID 58667772

IUPACN-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CSC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O3S/c1-11-10(13)7-3-4-8(6-16-2)9(5-7)12(14)15/h3-5H,6H2,1-2H3,(H,11,13)
InChIKeyFNCOBVUUQGMBIC-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.82
Rot. Bonds4

About N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide

N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide (PubChem CID 58667772) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
PubChem CID58667772
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC NameN-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CSC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O3S/c1-11-10(13)7-3-4-8(6-16-2)9(5-7)12(14)15/h3-5H,6H2,1-2H3,(H,11,13)
InChIKeyFNCOBVUUQGMBIC-UHFFFAOYSA-N
XLogP1.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide (CID 58667772) is N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide is CNC(=O)c1ccc(CSC)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide?
The InChIKey is FNCOBVUUQGMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-11-10(13)7-3-4-8(6-16-2)9(5-7)12(14)15/h3-5H,6H2,1-2H3,(H,11,13).
What are the key properties of N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide?
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide has a molecular weight of 240.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 58667772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).