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

C14H22BrFN6O2S — CID 145385736

IUPACbromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine
SMILESCBr.CN.CSCCNc1nonc1/C(=N/c1ccc(F)cc1)NO
InChIInChI=1S/C12H14FN5O2S.CH3Br.CH5N/c1-21-7-6-14-11-10(17-20-18-11)12(16-19)15-9-4-2-8(13)3-5-9;2*1-2/h2-5,19H,6-7H2,1H3,(H,14,18)(H,15,16);1H3;2H2,1H3
InChIKeyWWZISQMAWJNGRZ-UHFFFAOYSA-N
MW437.34 g/mol
LogP2.63
Rot. Bonds6

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

bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine (PubChem CID 145385736) has the molecular formula C14H22BrFN6O2S and a molecular weight of 437.34 g/mol. Its IUPAC name is bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine.

Molecular Properties

Compound Namebromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine
PubChem CID145385736
Molecular FormulaC14H22BrFN6O2S
Molecular Weight437.34 g/mol
Exact Mass436.07
IUPAC Namebromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine
SMILESCBr.CN.CSCCNc1nonc1/C(=N/c1ccc(F)cc1)NO
InChIInChI=1S/C12H14FN5O2S.CH3Br.CH5N/c1-21-7-6-14-11-10(17-20-18-11)12(16-19)15-9-4-2-8(13)3-5-9;2*1-2/h2-5,19H,6-7H2,1H3,(H,14,18)(H,15,16);1H3;2H2,1H3
InChIKeyWWZISQMAWJNGRZ-UHFFFAOYSA-N
XLogP2.63
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145364840
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
[[N-(3-bromo-4-fluorophenyl)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate
CID 130255387
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 150754981
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
CID 160631855

Frequently Asked Questions

What is the IUPAC name of bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine?
The IUPAC name of bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine (CID 145385736) is bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine.
What is the SMILES notation for bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine?
The canonical SMILES for bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine is CBr.CN.CSCCNc1nonc1/C(=N/c1ccc(F)cc1)NO.
What is the InChIKey of bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine?
The InChIKey is WWZISQMAWJNGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S.CH3Br.CH5N/c1-21-7-6-14-11-10(17-20-18-11)12(16-19)15-9-4-2-8(13)3-5-9;2*1-2/h2-5,19H,6-7H2,1H3,(H,14,18)(H,15,16);1H3;2H2,1H3.
What are the key properties of bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine?
bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine has a molecular weight of 437.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine is sourced from PubChem (CID 145385736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).