3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide

C13H13BrN2O3S — CID 103567546

IUPAC3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
SMILESCOc1cc(OCc2sccc2Br)cc(/C(N)=N/O)c1
InChIInChI=1S/C13H13BrN2O3S/c1-18-9-4-8(13(15)16-17)5-10(6-9)19-7-12-11(14)2-3-20-12/h2-6,17H,7H2,1H3,(H2,15,16)
InChIKeyTWVZOABASTXJTB-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.19
Rot. Bonds5

About 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide

3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide (PubChem CID 103567546) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
PubChem CID103567546
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
SMILESCOc1cc(OCc2sccc2Br)cc(/C(N)=N/O)c1
InChIInChI=1S/C13H13BrN2O3S/c1-18-9-4-8(13(15)16-17)5-10(6-9)19-7-12-11(14)2-3-20-12/h2-6,17H,7H2,1H3,(H2,15,16)
InChIKeyTWVZOABASTXJTB-UHFFFAOYSA-N
XLogP3.19
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromothiophen-2-yl)methoxy]-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068888
4-[(3-bromothiophen-2-yl)methoxy]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 102724403
N'-hydroxy-3-methoxy-5-(1,3-thiazol-5-ylmethoxy)benzenecarboximidamide
CID 103567506
3-[(5-chlorothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567558
3-bromo-2-[(2-bromo-4-methoxyphenoxy)methyl]thiophene
CID 104707478
N'-hydroxy-3-methoxy-5-[(1-methylpyrazol-3-yl)methoxy]benzenecarboximidamide
CID 103567501
3-[3-(dimethylamino)propoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567608
3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene
CID 55060850
N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide
CID 103567536
3-(cyclopentylmethoxy)-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567543
N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine
CID 76917671
ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
CID 65019528

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide (CID 103567546) is 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide is COc1cc(OCc2sccc2Br)cc(/C(N)=N/O)c1.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide?
The InChIKey is TWVZOABASTXJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-18-9-4-8(13(15)16-17)5-10(6-9)19-7-12-11(14)2-3-20-12/h2-6,17H,7H2,1H3,(H2,15,16).
What are the key properties of 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide?
3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide has a molecular weight of 357.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide is sourced from PubChem (CID 103567546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).