N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

C13H17FN6O4S2 — CID 157380207

IUPACN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCNS(=O)(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(C)c1)NO
InChIInChI=1S/C13H17FN6O4S2/c1-8-7-9(3-4-10(8)14)17-12(18-21)11-13(20-24-19-11)25-6-5-16-26(22,23)15-2/h3-4,7,15-16,21H,5-6H2,1-2H3,(H,17,18)
InChIKeyVNSKXGWZIYFGTC-UHFFFAOYSA-N
MW404.45 g/mol
LogP0.72
Rot. Bonds8

About N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157380207) has the molecular formula C13H17FN6O4S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157380207
Molecular FormulaC13H17FN6O4S2
Molecular Weight404.45 g/mol
Exact Mass404.07
IUPAC NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCNS(=O)(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(C)c1)NO
InChIInChI=1S/C13H17FN6O4S2/c1-8-7-9(3-4-10(8)14)17-12(18-21)11-13(20-24-19-11)25-6-5-16-26(22,23)15-2/h3-4,7,15-16,21H,5-6H2,1-2H3,(H,17,18)
InChIKeyVNSKXGWZIYFGTC-UHFFFAOYSA-N
XLogP0.72
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.72
H-Bond Donors ≤ 54
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-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507107
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137217301
N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 160519919
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(methanesulfonamido)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360268
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(sulfamoylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360232

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 157380207) is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is CNS(=O)(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(C)c1)NO.
What is the InChIKey of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is VNSKXGWZIYFGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6O4S2/c1-8-7-9(3-4-10(8)14)17-12(18-21)11-13(20-24-19-11)25-6-5-16-26(22,23)15-2/h3-4,7,15-16,21H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 404.45 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157380207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).