3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline

C13H15N3OS — CID 114268688

IUPAC3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline
SMILESCOc1ccc(CSc2cccc(N)c2C)nn1
InChIInChI=1S/C13H15N3OS/c1-9-11(14)4-3-5-12(9)18-8-10-6-7-13(17-2)16-15-10/h3-7H,8,14H2,1-2H3
InChIKeyPZAWJPPMHNONET-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.67
Rot. Bonds4

About 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline

3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline (PubChem CID 114268688) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline
PubChem CID114268688
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline
SMILESCOc1ccc(CSc2cccc(N)c2C)nn1
InChIInChI=1S/C13H15N3OS/c1-9-11(14)4-3-5-12(9)18-8-10-6-7-13(17-2)16-15-10/h3-7H,8,14H2,1-2H3
InChIKeyPZAWJPPMHNONET-UHFFFAOYSA-N
XLogP2.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.67
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-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline (CID 114268688) is 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline is COc1ccc(CSc2cccc(N)c2C)nn1.
What is the InChIKey of 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline?
The InChIKey is PZAWJPPMHNONET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-11(14)4-3-5-12(9)18-8-10-6-7-13(17-2)16-15-10/h3-7H,8,14H2,1-2H3.
What are the key properties of 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline?
3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline has a molecular weight of 261.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 114268688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).