3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide

C12H17FN2OS — CID 43125838

IUPAC3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
SMILESCC(C)CSCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H17FN2OS/c1-8(2)6-17-7-10-4-3-9(5-11(10)13)12(14)15-16/h3-5,8,16H,6-7H2,1-2H3,(H2,14,15)
InChIKeyAHUSAYUZDYIHRL-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.81
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide (PubChem CID 43125838) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
PubChem CID43125838
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
SMILESCC(C)CSCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H17FN2OS/c1-8(2)6-17-7-10-4-3-9(5-11(10)13)12(14)15-16/h3-5,8,16H,6-7H2,1-2H3,(H2,14,15)
InChIKeyAHUSAYUZDYIHRL-UHFFFAOYSA-N
XLogP2.81
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.81
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

3-Fluoro-N-hydroxy-4-methylbenzamidine
CID 2737375
(3-Fluoro-4-methylphenyl)(hydroxyimino)methylamine
CID 5702879
3-Fluoro-4-methylbenzamide oxime
CID 5706468
2,5-difluoro-N'-hydroxy-4-methylbenzenecarboximidamide
CID 46704421
3-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 57856596
3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 57856619
2-fluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 58022708
4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 60092737
2,5-difluoro-N'-hydroxy-4-methylbenzenecarboximidamide
CID 75212514
3-Fluoro-N-hydroxy-4-methylsulfanylbenzamidine
CID 76644650
3,5-difluoro-N'-hydroxy-4-methylsulfanylbenzenecarboximidamide
CID 76644656
4-(2-fluoro-3-methylbutan-2-yl)-N'-hydroxybenzenecarboximidamide
CID 88890533

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide (CID 43125838) is 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide is CC(C)CSCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is AHUSAYUZDYIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-8(2)6-17-7-10-4-3-9(5-11(10)13)12(14)15-16/h3-5,8,16H,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 256.35 g/mol, XLogP of 2.81, 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-(2-methylpropylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 43125838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).