3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide

C15H14F2N2OS — CID 81287052

IUPAC3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILESCc1ccccc1CSc1c(F)cc(/C(N)=N/O)cc1F
InChIInChI=1S/C15H14F2N2OS/c1-9-4-2-3-5-10(9)8-21-14-12(16)6-11(7-13(14)17)15(18)19-20/h2-7,20H,8H2,1H3,(H2,18,19)
InChIKeyVFSLRXQZYPJFSI-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.66
Rot. Bonds4

About 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide (PubChem CID 81287052) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
PubChem CID81287052
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILESCc1ccccc1CSc1c(F)cc(/C(N)=N/O)cc1F
InChIInChI=1S/C15H14F2N2OS/c1-9-4-2-3-5-10(9)8-21-14-12(16)6-11(7-13(14)17)15(18)19-20/h2-7,20H,8H2,1H3,(H2,18,19)
InChIKeyVFSLRXQZYPJFSI-UHFFFAOYSA-N
XLogP3.66
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.66
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-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide (CID 81287052) is 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide is Cc1ccccc1CSc1c(F)cc(/C(N)=N/O)cc1F.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The InChIKey is VFSLRXQZYPJFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-9-4-2-3-5-10(9)8-21-14-12(16)6-11(7-13(14)17)15(18)19-20/h2-7,20H,8H2,1H3,(H2,18,19).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide has a molecular weight of 308.35 g/mol, XLogP of 3.66, 4 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-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 81287052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).