4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline

C15H16N2O2S — CID 79142140

IUPAC4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H16N2O2S/c1-10-6-7-13(16)15(8-10)20-9-12-4-3-5-14(11(12)2)17(18)19/h3-8H,9,16H2,1-2H3
InChIKeyDEANGIPTHOZZTC-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.09
Rot. Bonds4

About 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline

4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79142140) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
PubChem CID79142140
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H16N2O2S/c1-10-6-7-13(16)15(8-10)20-9-12-4-3-5-14(11(12)2)17(18)19/h3-8H,9,16H2,1-2H3
InChIKeyDEANGIPTHOZZTC-UHFFFAOYSA-N
XLogP4.09
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.09
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'}

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Related Compounds

3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline (CID 79142140) is 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline is Cc1ccc(N)c(SCc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is DEANGIPTHOZZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-6-7-13(16)15(8-10)20-9-12-4-3-5-14(11(12)2)17(18)19/h3-8H,9,16H2,1-2H3.
What are the key properties of 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline?
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 288.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).