2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide

C11H15FN2OS — CID 77004102

IUPAC2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)Sc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C11H15FN2OS/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13)14-15/h4-7,15H,3H2,1-2H3,(H2,13,14)
InChIKeyBNRJGBUZTMOGCU-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.81
Rot. Bonds4

About 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide

2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77004102) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77004102
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)Sc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C11H15FN2OS/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13)14-15/h4-7,15H,3H2,1-2H3,(H2,13,14)
InChIKeyBNRJGBUZTMOGCU-UHFFFAOYSA-N
XLogP2.81
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
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

2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944700
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide
CID 114231741
(1R)-1-(2-butan-2-ylsulfanyl-5-fluorophenyl)ethanol
CID 63813206
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
CID 63806400
3-(2,4-difluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 76883620
5-fluoro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490936
2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004495
5-fluoro-N'-hydroxy-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004439
5-fluoro-N'-hydroxy-2-(2-propan-2-yloxyethoxymethyl)benzenecarboximidamide
CID 76994345
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
CID 114893539

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77004102) is 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide is CCC(C)Sc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is BNRJGBUZTMOGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13)14-15/h4-7,15H,3H2,1-2H3,(H2,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 242.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77004102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).