S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine

C7H9N3O2S — CID 134333717

IUPACS-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
SMILESCNc1ccc(SN)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2S/c1-9-6-3-2-5(13-8)4-7(6)10(11)12/h2-4,9H,8H2,1H3
InChIKeyCGCPYHOIKOYUIB-UHFFFAOYSA-N
MW199.24 g/mol
LogP1.60
Rot. Bonds3

About S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine

S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine (PubChem CID 134333717) has the molecular formula C7H9N3O2S and a molecular weight of 199.24 g/mol. Its IUPAC name is S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
PubChem CID134333717
Molecular FormulaC7H9N3O2S
Molecular Weight199.24 g/mol
Exact Mass199.04
IUPAC NameS-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
SMILESCNc1ccc(SN)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2S/c1-9-6-3-2-5(13-8)4-7(6)10(11)12/h2-4,9H,8H2,1H3
InChIKeyCGCPYHOIKOYUIB-UHFFFAOYSA-N
XLogP1.60
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-2-nitro-4-propylsulfanylaniline
CID 91622419
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
4-(methylamino)-3-nitrophenol
CID 22832045
S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
CID 142622471
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
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CID 54558907
ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium
CID 54280131
S-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]thiohydroxylamine;methylsulfanylbenzene
CID 171542479
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988

Frequently Asked Questions

What is the IUPAC name of S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine?
The IUPAC name of S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine (CID 134333717) is S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine?
The canonical SMILES for S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine is CNc1ccc(SN)cc1[N+](=O)[O-].
What is the InChIKey of S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine?
The InChIKey is CGCPYHOIKOYUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-9-6-3-2-5(13-8)4-7(6)10(11)12/h2-4,9H,8H2,1H3.
What are the key properties of S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine?
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine has a molecular weight of 199.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine is sourced from PubChem (CID 134333717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).