4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

C13H17FN2OS — CID 76982852

IUPAC4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CSC2CCCC2)c(F)c1
InChIInChI=1S/C13H17FN2OS/c14-12-7-9(13(15)16-17)5-6-10(12)8-18-11-3-1-2-4-11/h5-7,11,17H,1-4,8H2,(H2,15,16)
InChIKeyHEYSPQRLLFOCRV-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.10
Rot. Bonds4

About 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 76982852) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID76982852
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CSC2CCCC2)c(F)c1
InChIInChI=1S/C13H17FN2OS/c14-12-7-9(13(15)16-17)5-6-10(12)8-18-11-3-1-2-4-11/h5-7,11,17H,1-4,8H2,(H2,15,16)
InChIKeyHEYSPQRLLFOCRV-UHFFFAOYSA-N
XLogP3.10
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.10
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-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
2-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43345287

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 76982852) is 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CSC2CCCC2)c(F)c1.
What is the InChIKey of 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is HEYSPQRLLFOCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-12-7-9(13(15)16-17)5-6-10(12)8-18-11-3-1-2-4-11/h5-7,11,17H,1-4,8H2,(H2,15,16).
What are the key properties of 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 268.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76982852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).