N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide

C12H18N2O3S — CID 103567536

IUPACN'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide
SMILESCOc1cc(OCCCSC)cc(/C(N)=N/O)c1
InChIInChI=1S/C12H18N2O3S/c1-16-10-6-9(12(13)14-15)7-11(8-10)17-4-3-5-18-2/h6-8,15H,3-5H2,1-2H3,(H2,13,14)
InChIKeyGEFQXGPLMYGXFC-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.92
Rot. Bonds7

About N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide

N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide (PubChem CID 103567536) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide
PubChem CID103567536
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide
SMILESCOc1cc(OCCCSC)cc(/C(N)=N/O)c1
InChIInChI=1S/C12H18N2O3S/c1-16-10-6-9(12(13)14-15)7-11(8-10)17-4-3-5-18-2/h6-8,15H,3-5H2,1-2H3,(H2,13,14)
InChIKeyGEFQXGPLMYGXFC-UHFFFAOYSA-N
XLogP1.92
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)propoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567608
3-methoxy-5-(2-methylsulfanylethoxy)benzenecarboximidamide
CID 103567791
N'-hydroxy-3-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzenecarboximidamide
CID 103567600
N'-hydroxy-3-methoxy-5-(2-propylsulfonylethoxy)benzenecarboximidamide
CID 106725416
N'-hydroxy-3-(3-imidazol-1-ylpropoxy)-5-methoxybenzenecarboximidamide
CID 103567567
3-(cyclopentylmethoxy)-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567543
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
N'-hydroxy-3-methoxy-5-(1,3-thiazol-5-ylmethoxy)benzenecarboximidamide
CID 103567506
N'-hydroxy-3-methoxy-5-[(1-methylpyrazol-3-yl)methoxy]benzenecarboximidamide
CID 103567501
3-[(5-chlorothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567558
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
N'-hydroxy-3-methoxy-5-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 103567613

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide (CID 103567536) is N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide is COc1cc(OCCCSC)cc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide?
The InChIKey is GEFQXGPLMYGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-16-10-6-9(12(13)14-15)7-11(8-10)17-4-3-5-18-2/h6-8,15H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide?
N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide has a molecular weight of 270.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 103567536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).