3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline

C15H16N2O2S — CID 80892895

IUPAC3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
SMILESCNc1cc(Sc2cc(C)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O2S/c1-10-4-5-11(2)15(6-10)20-14-8-12(16-3)7-13(9-14)17(18)19/h4-9,16H,1-3H3
InChIKeyBXAAQLFPJOYFSE-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.40
Rot. Bonds4

About 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline

3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline (PubChem CID 80892895) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
PubChem CID80892895
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
SMILESCNc1cc(Sc2cc(C)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O2S/c1-10-4-5-11(2)15(6-10)20-14-8-12(16-3)7-13(9-14)17(18)19/h4-9,16H,1-3H3
InChIKeyBXAAQLFPJOYFSE-UHFFFAOYSA-N
XLogP4.40
TPSA55.17 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 ≤ 54.40
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

N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
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
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline (CID 80892895) is 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline is CNc1cc(Sc2cc(C)ccc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline?
The InChIKey is BXAAQLFPJOYFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-4-5-11(2)15(6-10)20-14-8-12(16-3)7-13(9-14)17(18)19/h4-9,16H,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline?
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline has a molecular weight of 288.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline is sourced from PubChem (CID 80892895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).