N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline

C12H12N2O2S2 — CID 62188201

IUPACN-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CSc1cccs1
InChIInChI=1S/C12H12N2O2S2/c1-13-11-5-4-10(14(15)16)7-9(11)8-18-12-3-2-6-17-12/h2-7,13H,8H2,1H3
InChIKeyFJDQHFDOUNJTLT-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.99
Rot. Bonds5

About N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline

N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline (PubChem CID 62188201) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline
PubChem CID62188201
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC NameN-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CSc1cccs1
InChIInChI=1S/C12H12N2O2S2/c1-13-11-5-4-10(14(15)16)7-9(11)8-18-12-3-2-6-17-12/h2-7,13H,8H2,1H3
InChIKeyFJDQHFDOUNJTLT-UHFFFAOYSA-N
XLogP3.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.99
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'}

Analyze N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline 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

methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
CID 62189840
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
[4-nitro-2-(pyrimidin-2-ylsulfanylmethyl)phenyl]hydrazine
CID 55050904
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-(4-nitrophenyl)sulfanylthiophene
CID 51063980
N-ethyl-4-nitro-2-(thiophen-2-ylmethoxymethyl)aniline
CID 62188718

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline?
The IUPAC name of N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline (CID 62188201) is N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline?
The canonical SMILES for N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline is CNc1ccc([N+](=O)[O-])cc1CSc1cccs1.
What is the InChIKey of N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline?
The InChIKey is FJDQHFDOUNJTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-13-11-5-4-10(14(15)16)7-9(11)8-18-12-3-2-6-17-12/h2-7,13H,8H2,1H3.
What are the key properties of N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline?
N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline has a molecular weight of 280.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 62188201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).