2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide

C10H13FN2OS — CID 79522692

IUPAC2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide
SMILESCC(C)Sc1cccc(F)c1C(N)=NO
InChIInChI=1S/C10H13FN2OS/c1-6(2)15-8-5-3-4-7(11)9(8)10(12)13-14/h3-6,14H,1-2H3,(H2,12,13)
InChIKeyVAODDEQSJGRKSD-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.42
Rot. Bonds3

About 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide

2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide (PubChem CID 79522692) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide
PubChem CID79522692
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC Name2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide
SMILESCC(C)Sc1cccc(F)c1C(N)=NO
InChIInChI=1S/C10H13FN2OS/c1-6(2)15-8-5-3-4-7(11)9(8)10(12)13-14/h3-6,14H,1-2H3,(H2,12,13)
InChIKeyVAODDEQSJGRKSD-UHFFFAOYSA-N
XLogP2.42
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.42
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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Related Compounds

2,6-difluoro-N'-hydroxybenzenecarboximidamide
CID 3492978
2-fluoro-N'-hydroxy-6-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 78981401
2-(2,5-difluorophenyl)sulfanyl-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79522371
2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 79516971
2-fluoro-N'-hydroxy-6-propan-2-yloxybenzenecarboximidamide
CID 74881969
2-fluoro-N'-hydroxy-6-(trifluoromethyl)benzenecarboximidamide
CID 15452050
2-(2,2-difluoroethoxy)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 115281262
3-fluoro-N'-hydroxy-2-methylbenzenecarboximidamide
CID 130647799
N'-hydroxy-2-(2-methylpropylsulfanyl)-6-methylsulfanylbenzenecarboximidamide
CID 113385916
2-[ethyl(2-methylbutyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519700
2-fluoro-N'-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 79519343
5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
CID 114893539

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide (CID 79522692) is 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide is CC(C)Sc1cccc(F)c1C(N)=NO.
What is the InChIKey of 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide?
The InChIKey is VAODDEQSJGRKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS/c1-6(2)15-8-5-3-4-7(11)9(8)10(12)13-14/h3-6,14H,1-2H3,(H2,12,13).
What are the key properties of 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide?
2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide has a molecular weight of 228.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-6-propan-2-ylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 79522692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).