(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine

C9H10FNOS — CID 154643359

IUPAC(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine
SMILESCOc1ccc(/C(C)=N/S)cc1F
InChIInChI=1S/C9H10FNOS/c1-6(11-13)7-3-4-9(12-2)8(10)5-7/h3-5,13H,1-2H3/b11-6+
InChIKeyMXUIHUUAZSWMCT-IZZDOVSWSA-N
MW199.25 g/mol
LogP2.49
Rot. Bonds2

About (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine

(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine (PubChem CID 154643359) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine
PubChem CID154643359
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine
SMILESCOc1ccc(/C(C)=N/S)cc1F
InChIInChI=1S/C9H10FNOS/c1-6(11-13)7-3-4-9(12-2)8(10)5-7/h3-5,13H,1-2H3/b11-6+
InChIKeyMXUIHUUAZSWMCT-IZZDOVSWSA-N
XLogP2.49
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-methoxy-4-prop-1-en-2-ylbenzene
CID 64665544
3-fluoro-4-methoxybenzoate
CID 4251674
3-fluoro-4-methoxyphenol
CID 14661613
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
2-fluoro-1-methoxy-4-(1-methylsulfanylethenyl)benzene
CID 174166098
(E)-4-(3-fluoro-4-methoxyphenyl)pent-3-en-1-amine
CID 63970099
3-fluoro-4-methoxy-N-(2-oxopropyl)benzamide
CID 64997274
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
CID 19830824
3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal
CID 173375029

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine?
The IUPAC name of (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine (CID 154643359) is (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine?
The canonical SMILES for (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine is COc1ccc(/C(C)=N/S)cc1F.
What is the InChIKey of (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine?
The InChIKey is MXUIHUUAZSWMCT-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H10FNOS/c1-6(11-13)7-3-4-9(12-2)8(10)5-7/h3-5,13H,1-2H3/b11-6+.
What are the key properties of (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine?
(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine has a molecular weight of 199.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine is sourced from PubChem (CID 154643359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).