3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline

C13H14N4O2S — CID 80930417

IUPAC3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1cccc(Nc2cccc(NN)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2S/c1-20-10-5-2-4-9(8-10)15-11-6-3-7-12(16-14)13(11)17(18)19/h2-8,15-16H,14H2,1H3
InChIKeyMQISJWFYSFXEHV-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.35
Rot. Bonds5

About 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline

3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline (PubChem CID 80930417) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
PubChem CID80930417
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1cccc(Nc2cccc(NN)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2S/c1-20-10-5-2-4-9(8-10)15-11-6-3-7-12(16-14)13(11)17(18)19/h2-8,15-16H,14H2,1H3
InChIKeyMQISJWFYSFXEHV-UHFFFAOYSA-N
XLogP3.35
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
N-(2,6-dibromophenyl)-3-hydrazinyl-2-nitroaniline
CID 107604853
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003729
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963
N-(2-fluoro-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
CID 80928610
N-(2,3-dichlorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80917166
2-[4-(3-hydrazinyl-2-nitroanilino)phenyl]acetonitrile
CID 80903969
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline?
The IUPAC name of 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline (CID 80930417) is 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline.
What is the SMILES notation for 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline?
The canonical SMILES for 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline is CSc1cccc(Nc2cccc(NN)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline?
The InChIKey is MQISJWFYSFXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-20-10-5-2-4-9(8-10)15-11-6-3-7-12(16-14)13(11)17(18)19/h2-8,15-16H,14H2,1H3.
What are the key properties of 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline?
3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline has a molecular weight of 290.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline is sourced from PubChem (CID 80930417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).