3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide

C10H12F2N2OS — CID 43175419

IUPAC3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CSc1ccc(F)c(F)c1)/C(N)=N/O
InChIInChI=1S/C10H12F2N2OS/c1-6(10(13)14-15)5-16-7-2-3-8(11)9(12)4-7/h2-4,6,15H,5H2,1H3,(H2,13,14)
InChIKeyIEEKKSIKHLAVDB-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.44
Rot. Bonds4

About 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide

3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide (PubChem CID 43175419) has the molecular formula C10H12F2N2OS and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide
PubChem CID43175419
Molecular FormulaC10H12F2N2OS
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CSc1ccc(F)c(F)c1)/C(N)=N/O
InChIInChI=1S/C10H12F2N2OS/c1-6(10(13)14-15)5-16-7-2-3-8(11)9(12)4-7/h2-4,6,15H,5H2,1H3,(H2,13,14)
InChIKeyIEEKKSIKHLAVDB-UHFFFAOYSA-N
XLogP2.44
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.44
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-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide (CID 43175419) is 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide is CC(CSc1ccc(F)c(F)c1)/C(N)=N/O.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is IEEKKSIKHLAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2OS/c1-6(10(13)14-15)5-16-7-2-3-8(11)9(12)4-7/h2-4,6,15H,5H2,1H3,(H2,13,14).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide?
3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 246.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 43175419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).