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

C18H20BrFN6O2S — CID 145364840

IUPACaniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.Nc1ccccc1
InChIInChI=1S/C12H13BrFN5O2S.C6H7N/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;7-6-4-2-1-3-5-6/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);1-5H,7H2
InChIKeyCBSUNGRWHZTKFZ-UHFFFAOYSA-N
MW483.37 g/mol
LogP4.07
Rot. Bonds6

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

aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 145364840) has the molecular formula C18H20BrFN6O2S and a molecular weight of 483.37 g/mol. Its IUPAC name is aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Nameaniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID145364840
Molecular FormulaC18H20BrFN6O2S
Molecular Weight483.37 g/mol
Exact Mass482.05
IUPAC Nameaniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.Nc1ccccc1
InChIInChI=1S/C12H13BrFN5O2S.C6H7N/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;7-6-4-2-1-3-5-6/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);1-5H,7H2
InChIKeyCBSUNGRWHZTKFZ-UHFFFAOYSA-N
XLogP4.07
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Analyze aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
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)-C-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2-dimethylpropanoate
CID 130255387
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
4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 136600077
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159454956

Frequently Asked Questions

What is the IUPAC name of aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 145364840) is aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide is CSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.Nc1ccccc1.
What is the InChIKey of aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CBSUNGRWHZTKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O2S.C6H7N/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;7-6-4-2-1-3-5-6/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);1-5H,7H2.
What are the key properties of aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 483.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 145364840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).