butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine

C12H16AtFN2O2S — CID 144677804

IUPACbutylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine
SMILESC/C(=N\S)c1cc([N+](=O)[O-])ccc1F.CCCC[At]
InChIInChI=1S/C8H7FN2O2S.C4H9At/c1-5(10-14)7-4-6(11(12)13)2-3-8(7)9;1-2-3-4-5/h2-4,14H,1H3;2-4H2,1H3/b10-5+;
InChIKeyOSFQMIOBROFPCC-OAZHBLANSA-N
MW481.34 g/mol
LogP4.14
Rot. Bonds4

About butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine

butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine (PubChem CID 144677804) has the molecular formula C12H16AtFN2O2S and a molecular weight of 481.34 g/mol. Its IUPAC name is butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine.

Molecular Properties

Compound Namebutylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine
PubChem CID144677804
Molecular FormulaC12H16AtFN2O2S
Molecular Weight481.34 g/mol
Exact Mass481.08
IUPAC Namebutylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine
SMILESC/C(=N\S)c1cc([N+](=O)[O-])ccc1F.CCCC[At]
InChIInChI=1S/C8H7FN2O2S.C4H9At/c1-5(10-14)7-4-6(11(12)13)2-3-8(7)9;1-2-3-4-5/h2-4,14H,1H3;2-4H2,1H3/b10-5+;
InChIKeyOSFQMIOBROFPCC-OAZHBLANSA-N
XLogP4.14
TPSA55.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59250642
N'-acetyl-2-fluoro-5-nitrobenzohydrazide
CID 61216707
2-fluoro-5-nitrobenzenecarbothioyl chloride
CID 135379049
N-cyclopropyl-N-ethyl-2-fluoro-5-nitrobenzamide
CID 43377587
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 123291135
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one
CID 139227167

Frequently Asked Questions

What is the IUPAC name of butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine?
The IUPAC name of butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine (CID 144677804) is butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine.
What is the SMILES notation for butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine?
The canonical SMILES for butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine is C/C(=N\S)c1cc([N+](=O)[O-])ccc1F.CCCC[At].
What is the InChIKey of butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine?
The InChIKey is OSFQMIOBROFPCC-OAZHBLANSA-N. The full InChI is InChI=1S/C8H7FN2O2S.C4H9At/c1-5(10-14)7-4-6(11(12)13)2-3-8(7)9;1-2-3-4-5/h2-4,14H,1H3;2-4H2,1H3/b10-5+;.
What are the key properties of butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine?
butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine has a molecular weight of 481.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine is sourced from PubChem (CID 144677804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).