N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea

C13H17BrFN7O3S — CID 145364839

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
SMILESCSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.NC(N)=O
InChIInChI=1S/C12H13BrFN5O2S.CH4N2O/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;2-1(3)4/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);(H4,2,3,4)
InChIKeyMOSNMQFBMYPFJS-UHFFFAOYSA-N
MW450.29 g/mol
LogP1.83
Rot. Bonds6

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea (PubChem CID 145364839) has the molecular formula C13H17BrFN7O3S and a molecular weight of 450.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
PubChem CID145364839
Molecular FormulaC13H17BrFN7O3S
Molecular Weight450.29 g/mol
Exact Mass449.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
SMILESCSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.NC(N)=O
InChIInChI=1S/C12H13BrFN5O2S.CH4N2O/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;2-1(3)4/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);(H4,2,3,4)
InChIKeyMOSNMQFBMYPFJS-UHFFFAOYSA-N
XLogP1.83
TPSA164.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145364840
[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate
CID 130255387
bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine
CID 145385736
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419404

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea (CID 145364839) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea is CSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.NC(N)=O.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea?
The InChIKey is MOSNMQFBMYPFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O2S.CH4N2O/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;2-1(3)4/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);(H4,2,3,4).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea has a molecular weight of 450.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea is sourced from PubChem (CID 145364839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).