2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline

C14H16N2S — CID 112650543

IUPAC2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
SMILESCc1cccnc1CSc1cccc(N)c1C
InChIInChI=1S/C14H16N2S/c1-10-5-4-8-16-13(10)9-17-14-7-3-6-12(15)11(14)2/h3-8H,9,15H2,1-2H3
InChIKeyAORGJNLNCRMYOQ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.57
Rot. Bonds3

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

2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline (PubChem CID 112650543) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
PubChem CID112650543
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
SMILESCc1cccnc1CSc1cccc(N)c1C
InChIInChI=1S/C14H16N2S/c1-10-5-4-8-16-13(10)9-17-14-7-3-6-12(15)11(14)2/h3-8H,9,15H2,1-2H3
InChIKeyAORGJNLNCRMYOQ-UHFFFAOYSA-N
XLogP3.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline (CID 112650543) is 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline is Cc1cccnc1CSc1cccc(N)c1C.
What is the InChIKey of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline?
The InChIKey is AORGJNLNCRMYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-10-5-4-8-16-13(10)9-17-14-7-3-6-12(15)11(14)2/h3-8H,9,15H2,1-2H3.
What are the key properties of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline?
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline has a molecular weight of 244.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 112650543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).