N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide

C16H18N2O2S — CID 114483292

IUPACN'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide
SMILESCSc1ccc(OCc2ccc(/C(N)=N/O)cc2C)cc1
InChIInChI=1S/C16H18N2O2S/c1-11-9-12(16(17)18-19)3-4-13(11)10-20-14-5-7-15(21-2)8-6-14/h3-9,19H,10H2,1-2H3,(H2,17,18)
InChIKeyDIBFIHXLAIERDO-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.39
Rot. Bonds5

About N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide (PubChem CID 114483292) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide
PubChem CID114483292
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide
SMILESCSc1ccc(OCc2ccc(/C(N)=N/O)cc2C)cc1
InChIInChI=1S/C16H18N2O2S/c1-11-9-12(16(17)18-19)3-4-13(11)10-20-14-5-7-15(21-2)8-6-14/h3-9,19H,10H2,1-2H3,(H2,17,18)
InChIKeyDIBFIHXLAIERDO-UHFFFAOYSA-N
XLogP3.39
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.39
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-[(4-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483201
4-[(4-ethylphenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483245
4-[(3,5-dimethylphenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483204
4-[(3-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483210
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267
4-[(3,5-dimethylphenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43185385
4-[(2,4-dibromophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483303
3-fluoro-N'-hydroxy-4-(phenoxymethyl)benzenecarboximidamide
CID 24708255
4-[(2-fluorophenyl)methoxymethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483296
4-[(3,4-difluorophenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43554799
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
4-[(4-bromophenyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484073

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide (CID 114483292) is N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide is CSc1ccc(OCc2ccc(/C(N)=N/O)cc2C)cc1.
What is the InChIKey of N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide?
The InChIKey is DIBFIHXLAIERDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-9-12(16(17)18-19)3-4-13(11)10-20-14-5-7-15(21-2)8-6-14/h3-9,19H,10H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide has a molecular weight of 302.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 114483292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).