4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline

C15H16N2O2S — CID 62769498

IUPAC4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
SMILESCc1ccccc1CSCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O2S/c1-11-4-2-3-5-13(11)10-20-9-12-6-7-14(16)15(8-12)17(18)19/h2-8H,9-10,16H2,1H3
InChIKeyAJDUKZYBOKWVSF-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.92
Rot. Bonds5

About 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline

4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline (PubChem CID 62769498) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
PubChem CID62769498
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
SMILESCc1ccccc1CSCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O2S/c1-11-4-2-3-5-13(11)10-20-9-12-6-7-14(16)15(8-12)17(18)19/h2-8H,9-10,16H2,1H3
InChIKeyAJDUKZYBOKWVSF-UHFFFAOYSA-N
XLogP3.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-methylphenyl)methylsulfanylmethyl]-2-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

2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861
4-[(2-methylphenyl)methylsulfanylmethyl]phenol
CID 18959071
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
2-bromo-1-fluoro-4-[(2-methylphenyl)methylsulfanylmethyl]benzene
CID 55192429
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580707

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline?
The IUPAC name of 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline (CID 62769498) is 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline is Cc1ccccc1CSCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline?
The InChIKey is AJDUKZYBOKWVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-4-2-3-5-13(11)10-20-9-12-6-7-14(16)15(8-12)17(18)19/h2-8H,9-10,16H2,1H3.
What are the key properties of 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline?
4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline has a molecular weight of 288.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline is sourced from PubChem (CID 62769498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).