(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine

C12H12FN3O2S — CID 172953952

IUPAC(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
SMILESCSc1nonc1/C(Cc1ccc(F)c(C)c1)=N/O
InChIInChI=1S/C12H12FN3O2S/c1-7-5-8(3-4-9(7)13)6-10(14-17)11-12(19-2)16-18-15-11/h3-5,17H,6H2,1-2H3/b14-10+
InChIKeyBRNKUKAUGYNVPN-GXDHUFHOSA-N
MW281.31 g/mol
LogP2.66
Rot. Bonds4

About (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine

(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine (PubChem CID 172953952) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
PubChem CID172953952
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
SMILESCSc1nonc1/C(Cc1ccc(F)c(C)c1)=N/O
InChIInChI=1S/C12H12FN3O2S/c1-7-5-8(3-4-9(7)13)6-10(14-17)11-12(19-2)16-18-15-11/h3-5,17H,6H2,1-2H3/b14-10+
InChIKeyBRNKUKAUGYNVPN-GXDHUFHOSA-N
XLogP2.66
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-ylmethyl)-1,2,5-oxadiazol-3-yl]-2-(4-fluoro-3-methylphenyl)ethylidene]hydroxylamine
CID 161418971
3-[(E)-C-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[1-(sulfamoylamino)propan-2-yloxy]-1,2,5-oxadiazole
CID 172936222
N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide
CID 159713186
N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 157119295
3-[(E)-N-hydroxy-C-[(3-iodo-4-methylphenyl)methyl]carbonimidoyl]-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole
CID 172953954
3-[(E)-C-[(3-fluoro-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole
CID 172948082
N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 172962402
6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
N-[2-(3-fluoro-4-methylsulfanylphenyl)-1-phenylethylidene]hydroxylamine
CID 72597447
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172938933
2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
CID 172958716
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923355

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine (CID 172953952) is (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine is CSc1nonc1/C(Cc1ccc(F)c(C)c1)=N/O.
What is the InChIKey of (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
The InChIKey is BRNKUKAUGYNVPN-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-5-8(3-4-9(7)13)6-10(14-17)11-12(19-2)16-18-15-11/h3-5,17H,6H2,1-2H3/b14-10+.
What are the key properties of (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine has a molecular weight of 281.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 172953952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).