3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline

C15H18N2O2S — CID 82893476

IUPAC3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
SMILESCOc1cc(C)nc(CSc2ccc(N)cc2OC)c1
InChIInChI=1S/C15H18N2O2S/c1-10-6-13(18-2)8-12(17-10)9-20-15-5-4-11(16)7-14(15)19-3/h4-8H,9,16H2,1-3H3
InChIKeyUJSJQTIHSYDBPZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.28
Rot. Bonds5

About 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline

3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline (PubChem CID 82893476) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
PubChem CID82893476
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
SMILESCOc1cc(C)nc(CSc2ccc(N)cc2OC)c1
InChIInChI=1S/C15H18N2O2S/c1-10-6-13(18-2)8-12(17-10)9-20-15-5-4-11(16)7-14(15)19-3/h4-8H,9,16H2,1-3H3
InChIKeyUJSJQTIHSYDBPZ-UHFFFAOYSA-N
XLogP3.28
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline (CID 82893476) is 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline is COc1cc(C)nc(CSc2ccc(N)cc2OC)c1.
What is the InChIKey of 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline?
The InChIKey is UJSJQTIHSYDBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-6-13(18-2)8-12(17-10)9-20-15-5-4-11(16)7-14(15)19-3/h4-8H,9,16H2,1-3H3.
What are the key properties of 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline?
3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline has a molecular weight of 290.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 82893476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).