2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline

C14H14N2O2S — CID 19167896

IUPAC2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
SMILESCc1cccc(NSc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H14N2O2S/c1-10-6-5-7-12(11(10)2)15-19-14-9-4-3-8-13(14)16(17)18/h3-9,15H,1-2H3
InChIKeyUXJMYASMEQSPHT-UHFFFAOYSA-N
MW274.35 g/mol
LogP4.33
Rot. Bonds4

About 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline

2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline (PubChem CID 19167896) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
PubChem CID19167896
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
SMILESCc1cccc(NSc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H14N2O2S/c1-10-6-5-7-12(11(10)2)15-19-14-9-4-3-8-13(14)16(17)18/h3-9,15H,1-2H3
InChIKeyUXJMYASMEQSPHT-UHFFFAOYSA-N
XLogP4.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 54.33
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-(2-nitrophenyl)sulfanylaniline
CID 91134884
5-chloro-2-methoxy-N-(2-nitrophenyl)sulfanylaniline
CID 2315904
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
4-ethoxy-N-(2-nitrophenyl)sulfanylaniline
CID 728485
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
2-(2,3-dimethylphenoxy)-N-(2-nitrophenyl)propanamide
CID 53266753
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N-(2,3-dimethylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740891
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline?
The IUPAC name of 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline (CID 19167896) is 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline?
The canonical SMILES for 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline is Cc1cccc(NSc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline?
The InChIKey is UXJMYASMEQSPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-6-5-7-12(11(10)2)15-19-14-9-4-3-8-13(14)16(17)18/h3-9,15H,1-2H3.
What are the key properties of 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline?
2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline has a molecular weight of 274.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 19167896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).