[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide

C13H20BrFN6O4S2 — CID 145385759

About [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide

[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 145385759) has the molecular formula C13H20BrFN6O4S2 and a molecular weight of 487.38 g/mol. Its IUPAC name is [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 145385759
• Molecular Formula: C13H20BrFN6O4S2
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.02
• IUPAC Name: [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CS(N)(O)O.CSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C12H13BrFN5O2S.CH7NO2S/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;1-5(2,3)4/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);3-4H,2H2,1H3
• InChIKey: TZDICRDGSWGRNH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 162.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 145385759) is [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide is CS(N)(O)O.CSCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is TZDICRDGSWGRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O2S.CH7NO2S/c1-22-5-4-15-11-10(18-21-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7;1-5(2,3)4/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17);3-4H,2H2,1H3.

What are the key properties of [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?

[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 487.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 145385759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).