N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide

C13H13ClN2O2S — CID 55411914

IUPACN'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide
SMILESN/C(=N/OCCOc1cccc(Cl)c1)c1ccsc1
InChIInChI=1S/C13H13ClN2O2S/c14-11-2-1-3-12(8-11)17-5-6-18-16-13(15)10-4-7-19-9-10/h1-4,7-9H,5-6H2,(H2,15,16)
InChIKeyJNGAAYSYYAPQDV-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.12
Rot. Bonds6

About N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide

N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide (PubChem CID 55411914) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide
PubChem CID55411914
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameN'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide
SMILESN/C(=N/OCCOc1cccc(Cl)c1)c1ccsc1
InChIInChI=1S/C13H13ClN2O2S/c14-11-2-1-3-12(8-11)17-5-6-18-16-13(15)10-4-7-19-9-10/h1-4,7-9H,5-6H2,(H2,15,16)
InChIKeyJNGAAYSYYAPQDV-UHFFFAOYSA-N
XLogP3.12
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 52502341
2-[(E)-[amino(thiophen-3-yl)methylidene]amino]oxy-N-(3-chlorophenyl)acetamide
CID 51228642
3-(3-chlorophenoxy)propanamide
CID 23512799
N'-hydroxy-3-(thiophen-3-ylmethoxy)benzenecarboximidamide
CID 43646208
2-[2-(3-chlorophenoxy)ethoxy]ethanol
CID 10443322
4-[(3-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483210
4-[2-(3-chlorophenoxy)ethoxy]thiophene-2-carboxylic acid
CID 66437353
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide
CID 126801216
2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092671

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide?
The IUPAC name of N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide (CID 55411914) is N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide.
What is the SMILES notation for N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide?
The canonical SMILES for N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide is N/C(=N/OCCOc1cccc(Cl)c1)c1ccsc1.
What is the InChIKey of N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide?
The InChIKey is JNGAAYSYYAPQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-11-2-1-3-12(8-11)17-5-6-18-16-13(15)10-4-7-19-9-10/h1-4,7-9H,5-6H2,(H2,15,16).
What are the key properties of N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide?
N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide has a molecular weight of 296.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide is sourced from PubChem (CID 55411914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).