3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide

C8H8F2N2OS — CID 76644656

IUPAC3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
SMILESCSc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C8H8F2N2OS/c1-14-7-5(9)2-4(3-6(7)10)8(11)12-13/h2-3,13H,1H3,(H2,11,12)
InChIKeySFMNKMGONAPBEV-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.78
Rot. Bonds2

About 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide (PubChem CID 76644656) has the molecular formula C8H8F2N2OS and a molecular weight of 218.23 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
PubChem CID76644656
Molecular FormulaC8H8F2N2OS
Molecular Weight218.23 g/mol
Exact Mass218.03
IUPAC Name3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
SMILESCSc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C8H8F2N2OS/c1-14-7-5(9)2-4(3-6(7)10)8(11)12-13/h2-3,13H,1H3,(H2,11,12)
InChIKeySFMNKMGONAPBEV-UHFFFAOYSA-N
XLogP1.78
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide (CID 76644656) is 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide is CSc1c(F)cc(C(N)=NO)cc1F.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
The InChIKey is SFMNKMGONAPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2OS/c1-14-7-5(9)2-4(3-6(7)10)8(11)12-13/h2-3,13H,1H3,(H2,11,12).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide has a molecular weight of 218.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 76644656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).