3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide

C12H17FN2O2S — CID 77112429

IUPAC3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESCC(CCO)SCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8(4-5-16)18-7-10-3-2-9(6-11(10)13)12(14)15-17/h2-3,6,8,16-17H,4-5,7H2,1H3,(H2,14,15)
InChIKeySRIXTDXSMRTHLF-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.92
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 77112429) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID77112429
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESCC(CCO)SCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8(4-5-16)18-7-10-3-2-9(6-11(10)13)12(14)15-17/h2-3,6,8,16-17H,4-5,7H2,1H3,(H2,14,15)
InChIKeySRIXTDXSMRTHLF-UHFFFAOYSA-N
XLogP1.92
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide (CID 77112429) is 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide is CC(CCO)SCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is SRIXTDXSMRTHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8(4-5-16)18-7-10-3-2-9(6-11(10)13)12(14)15-17/h2-3,6,8,16-17H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 272.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 77112429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).