N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide

C14H13ClFN3OS — CID 5374057

IUPACN'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide
SMILESN/C(CSc1ccccn1)=N/OCc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN3OS/c15-11-4-3-5-12(16)10(11)8-20-19-13(17)9-21-14-6-1-2-7-18-14/h1-7H,8-9H2,(H2,17,19)
InChIKeyQNYYVYHQLMVPAK-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.46
Rot. Bonds6

About N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide

N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide (PubChem CID 5374057) has the molecular formula C14H13ClFN3OS and a molecular weight of 325.80 g/mol. Its IUPAC name is N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide.

Molecular Properties

Compound NameN'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide
PubChem CID5374057
Molecular FormulaC14H13ClFN3OS
Molecular Weight325.80 g/mol
Exact Mass325.05
IUPAC NameN'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide
SMILESN/C(CSc1ccccn1)=N/OCc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN3OS/c15-11-4-3-5-12(16)10(11)8-20-19-13(17)9-21-14-6-1-2-7-18-14/h1-7H,8-9H2,(H2,17,19)
InChIKeyQNYYVYHQLMVPAK-UHFFFAOYSA-N
XLogP3.46
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide?
The IUPAC name of N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide (CID 5374057) is N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide.
What is the SMILES notation for N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide?
The canonical SMILES for N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide is N/C(CSc1ccccn1)=N/OCc1c(F)cccc1Cl.
What is the InChIKey of N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide?
The InChIKey is QNYYVYHQLMVPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS/c15-11-4-3-5-12(16)10(11)8-20-19-13(17)9-21-14-6-1-2-7-18-14/h1-7H,8-9H2,(H2,17,19).
What are the key properties of N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide?
N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide has a molecular weight of 325.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide is sourced from PubChem (CID 5374057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).