2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide

C10H13ClN2OS — CID 62497551

IUPAC2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1SCCOC
InChIInChI=1S/C10H13ClN2OS/c1-14-5-6-15-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6H2,1H3,(H3,12,13)
InChIKeyNKELBOHWMQLYNJ-UHFFFAOYSA-N
MW244.75 g/mol
LogP2.36
Rot. Bonds5

About 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide

2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide (PubChem CID 62497551) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
PubChem CID62497551
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1SCCOC
InChIInChI=1S/C10H13ClN2OS/c1-14-5-6-15-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6H2,1H3,(H3,12,13)
InChIKeyNKELBOHWMQLYNJ-UHFFFAOYSA-N
XLogP2.36
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide (CID 62497551) is 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1SCCOC.
What is the InChIKey of 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide?
The InChIKey is NKELBOHWMQLYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c1-14-5-6-15-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6H2,1H3,(H3,12,13).
What are the key properties of 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide?
2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide has a molecular weight of 244.75 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 62497551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).