4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

C15H15FN2O2S — CID 106791844

IUPAC4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1cc(CSc2cccc(F)c2)ccc1/C(N)=N/O
InChIInChI=1S/C15H15FN2O2S/c1-20-14-7-10(5-6-13(14)15(17)18-19)9-21-12-4-2-3-11(16)8-12/h2-8,19H,9H2,1H3,(H2,17,18)
InChIKeyPYCNEKWFFVLBRO-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.22
Rot. Bonds5

About 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (PubChem CID 106791844) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
PubChem CID106791844
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1cc(CSc2cccc(F)c2)ccc1/C(N)=N/O
InChIInChI=1S/C15H15FN2O2S/c1-20-14-7-10(5-6-13(14)15(17)18-19)9-21-12-4-2-3-11(16)8-12/h2-8,19H,9H2,1H3,(H2,17,18)
InChIKeyPYCNEKWFFVLBRO-UHFFFAOYSA-N
XLogP3.22
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791846
4-(cyclopentylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791816
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106789337
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106789378
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
N'-hydroxy-2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65340258
N'-hydroxy-2-methoxy-4-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 106790372
N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 106790281

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (CID 106791844) is 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is COc1cc(CSc2cccc(F)c2)ccc1/C(N)=N/O.
What is the InChIKey of 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The InChIKey is PYCNEKWFFVLBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-20-14-7-10(5-6-13(14)15(17)18-19)9-21-12-4-2-3-11(16)8-12/h2-8,19H,9H2,1H3,(H2,17,18).
What are the key properties of 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide has a molecular weight of 306.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106791844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).