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

C13H19FN2OS — CID 107749878

IUPAC3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESCC(C)C(C)SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H19FN2OS/c1-8(2)9(3)18-7-11-5-4-10(6-12(11)14)13(15)16-17/h4-6,8-9,17H,7H2,1-3H3,(H2,15,16)
InChIKeyGORHIVRRYKTDEC-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.20
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 107749878) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID107749878
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESCC(C)C(C)SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H19FN2OS/c1-8(2)9(3)18-7-11-5-4-10(6-12(11)14)13(15)16-17/h4-6,8-9,17H,7H2,1-3H3,(H2,15,16)
InChIKeyGORHIVRRYKTDEC-UHFFFAOYSA-N
XLogP3.20
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.20
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

4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43345287
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzenecarboximidamide
CID 61385264
4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76943324
4-(2,2-difluoroethoxymethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82005290

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide (CID 107749878) is 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide is CC(C)C(C)SCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is GORHIVRRYKTDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-8(2)9(3)18-7-11-5-4-10(6-12(11)14)13(15)16-17/h4-6,8-9,17H,7H2,1-3H3,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 270.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 107749878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).