N-methylsulfanyl-4-nitroaniline

C7H8N2O2S — CID 12865053

IUPACN-methylsulfanyl-4-nitroaniline
SMILESCSNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8N2O2S/c1-12-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
InChIKeyBADFZVMAQWATDA-UHFFFAOYSA-N
MW184.22 g/mol
LogP2.28
Rot. Bonds3

About N-methylsulfanyl-4-nitroaniline

N-methylsulfanyl-4-nitroaniline (PubChem CID 12865053) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is N-methylsulfanyl-4-nitroaniline.

Molecular Properties

Compound NameN-methylsulfanyl-4-nitroaniline
PubChem CID12865053
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC NameN-methylsulfanyl-4-nitroaniline
SMILESCSNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8N2O2S/c1-12-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
InChIKeyBADFZVMAQWATDA-UHFFFAOYSA-N
XLogP2.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 52.28
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

N-bromo-4-nitroaniline
CID 54285277
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
1-(4-nitrophenyl)-2-propan-2-ylhydrazine
CID 101164865
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
dimethyl-[1-(4-nitroanilino)propylidene]azanium
CID 21440501
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
CID 59711141
CID 59711141
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-4-nitroaniline?
The IUPAC name of N-methylsulfanyl-4-nitroaniline (CID 12865053) is N-methylsulfanyl-4-nitroaniline.
What is the SMILES notation for N-methylsulfanyl-4-nitroaniline?
The canonical SMILES for N-methylsulfanyl-4-nitroaniline is CSNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methylsulfanyl-4-nitroaniline?
The InChIKey is BADFZVMAQWATDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-12-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3.
What are the key properties of N-methylsulfanyl-4-nitroaniline?
N-methylsulfanyl-4-nitroaniline has a molecular weight of 184.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-4-nitroaniline is sourced from PubChem (CID 12865053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).