3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide

C10H12F2N2O2S — CID 113373827

IUPAC3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
SMILESCC(CO)Sc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C10H12F2N2O2S/c1-5(4-15)17-9-7(11)2-6(3-8(9)12)10(13)14-16/h2-3,5,15-16H,4H2,1H3,(H2,13,14)
InChIKeyUQJTXURNFLVFQF-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.53
Rot. Bonds4

About 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 113373827) has the molecular formula C10H12F2N2O2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
PubChem CID113373827
Molecular FormulaC10H12F2N2O2S
Molecular Weight262.28 g/mol
Exact Mass262.06
IUPAC Name3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
SMILESCC(CO)Sc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C10H12F2N2O2S/c1-5(4-15)17-9-7(11)2-6(3-8(9)12)10(13)14-16/h2-3,5,15-16H,4H2,1H3,(H2,13,14)
InChIKeyUQJTXURNFLVFQF-UHFFFAOYSA-N
XLogP1.53
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.53
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 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide (CID 113373827) is 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide is CC(CO)Sc1c(F)cc(C(N)=NO)cc1F.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is UQJTXURNFLVFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2S/c1-5(4-15)17-9-7(11)2-6(3-8(9)12)10(13)14-16/h2-3,5,15-16H,4H2,1H3,(H2,13,14).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 262.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 113373827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).