N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline

C14H14N2O2S — CID 80886011

IUPACN-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
SMILESCNc1cc(Sc2ccccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O2S/c1-10-5-3-4-6-14(10)19-13-8-11(15-2)7-12(9-13)16(17)18/h3-9,15H,1-2H3
InChIKeyGTJKQJHSFASNGX-UHFFFAOYSA-N
MW274.35 g/mol
LogP4.10
Rot. Bonds4

About N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline

N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline (PubChem CID 80886011) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
PubChem CID80886011
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameN-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
SMILESCNc1cc(Sc2ccccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O2S/c1-10-5-3-4-6-14(10)19-13-8-11(15-2)7-12(9-13)16(17)18/h3-9,15H,1-2H3
InChIKeyGTJKQJHSFASNGX-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 54.10
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-3-(2-methylphenyl)sulfanyl-5-nitroaniline with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline?
The IUPAC name of N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline (CID 80886011) is N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline is CNc1cc(Sc2ccccc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline?
The InChIKey is GTJKQJHSFASNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-5-3-4-6-14(10)19-13-8-11(15-2)7-12(9-13)16(17)18/h3-9,15H,1-2H3.
What are the key properties of N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline?
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline has a molecular weight of 274.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 80886011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).