4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline

C14H16N2OS — CID 79148098

IUPAC4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline
SMILESCOc1cccc(CSc2ccc(N)c(C)c2)n1
InChIInChI=1S/C14H16N2OS/c1-10-8-12(6-7-13(10)15)18-9-11-4-3-5-14(16-11)17-2/h3-8H,9,15H2,1-2H3
InChIKeyCJYSQZCEQAWPAG-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.27
Rot. Bonds4

About 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline

4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline (PubChem CID 79148098) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline
PubChem CID79148098
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline
SMILESCOc1cccc(CSc2ccc(N)c(C)c2)n1
InChIInChI=1S/C14H16N2OS/c1-10-8-12(6-7-13(10)15)18-9-11-4-3-5-14(16-11)17-2/h3-8H,9,15H2,1-2H3
InChIKeyCJYSQZCEQAWPAG-UHFFFAOYSA-N
XLogP3.27
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline (CID 79148098) is 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline is COc1cccc(CSc2ccc(N)c(C)c2)n1.
What is the InChIKey of 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline?
The InChIKey is CJYSQZCEQAWPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-8-12(6-7-13(10)15)18-9-11-4-3-5-14(16-11)17-2/h3-8H,9,15H2,1-2H3.
What are the key properties of 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline?
4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline has a molecular weight of 260.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-2-pyridinyl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79148098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).