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

C14H14N2O2S — CID 28573211

IUPAC4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCSc1ccc(NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O2S/c1-19-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16(17)18/h2-9,15H,10H2,1H3
InChIKeyQLMCDIOYFPARLM-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.93
Rot. Bonds5

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

4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 28573211) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
PubChem CID28573211
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCSc1ccc(NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O2S/c1-19-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16(17)18/h2-9,15H,10H2,1H3
InChIKeyQLMCDIOYFPARLM-UHFFFAOYSA-N
XLogP3.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.93
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'}

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Related Compounds

4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
CID 78891109
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine
CID 79213455
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
propyl 4-[(2-nitrophenyl)methylamino]benzoate
CID 78822749
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
2-fluoro-5-[(2-nitrophenyl)methylamino]benzoic acid
CID 43727807
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline (CID 28573211) is 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline is CSc1ccc(NCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is QLMCDIOYFPARLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-19-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline?
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 274.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28573211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).