N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide

C11H11FN4O2S — CID 160779501

IUPACN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2CS)ccc1F
InChIInChI=1S/C11H11FN4O2S/c1-6-4-7(2-3-8(6)12)13-11(14-17)10-9(5-19)15-18-16-10/h2-4,17,19H,5H2,1H3,(H,13,14)
InChIKeyMMTPUDPLXQCGPC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.00
Rot. Bonds3

About N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 160779501) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID160779501
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC NameN'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2CS)ccc1F
InChIInChI=1S/C11H11FN4O2S/c1-6-4-7(2-3-8(6)12)13-11(14-17)10-9(5-19)15-18-16-10/h2-4,17,19H,5H2,1H3,(H,13,14)
InChIKeyMMTPUDPLXQCGPC-UHFFFAOYSA-N
XLogP2.00
TPSA83.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158752739
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 161276322
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158692010
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
N'-(3-bromo-4-fluorophenyl)-4-[5-(N,S-dimethylsulfonimidoyl)pentyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159086182
N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide (CID 160779501) is N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide is Cc1cc(/N=C(\NO)c2nonc2CS)ccc1F.
What is the InChIKey of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MMTPUDPLXQCGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-6-4-7(2-3-8(6)12)13-11(14-17)10-9(5-19)15-18-16-10/h2-4,17,19H,5H2,1H3,(H,13,14).
What are the key properties of N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 282.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 160779501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).