N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide

C9H7ClFN5O2S — CID 139339133

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1NS
InChIInChI=1S/C9H7ClFN5O2S/c10-5-3-4(1-2-6(5)11)12-8(13-17)7-9(16-19)15-18-14-7/h1-3,17,19H,(H,12,13)(H,15,16)
InChIKeyVYKIIYVVPSGUGU-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.18
Rot. Bonds3

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339133) has the molecular formula C9H7ClFN5O2S and a molecular weight of 303.71 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139339133
Molecular FormulaC9H7ClFN5O2S
Molecular Weight303.71 g/mol
Exact Mass303.00
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1NS
InChIInChI=1S/C9H7ClFN5O2S/c10-5-3-4(1-2-6(5)11)12-8(13-17)7-9(16-19)15-18-14-7/h1-3,17,19H,(H,12,13)(H,15,16)
InChIKeyVYKIIYVVPSGUGU-UHFFFAOYSA-N
XLogP2.18
TPSA95.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 139339133) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1NS.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is VYKIIYVVPSGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5O2S/c10-5-3-4(1-2-6(5)11)12-8(13-17)7-9(16-19)15-18-14-7/h1-3,17,19H,(H,12,13)(H,15,16).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 303.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(sulfanylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).