N-(pyridin-2-ylsulfanylmethyl)aniline

C12H12N2S — CID 154453727

IUPACN-(pyridin-2-ylsulfanylmethyl)aniline
SMILESc1ccc(NCSc2ccccn2)cc1
InChIInChI=1S/C12H12N2S/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13-12/h1-9,14H,10H2
InChIKeyYQNAAEJTAFOGKI-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.24
Rot. Bonds4

About N-(pyridin-2-ylsulfanylmethyl)aniline

N-(pyridin-2-ylsulfanylmethyl)aniline (PubChem CID 154453727) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is N-(pyridin-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-(pyridin-2-ylsulfanylmethyl)aniline
PubChem CID154453727
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC NameN-(pyridin-2-ylsulfanylmethyl)aniline
SMILESc1ccc(NCSc2ccccn2)cc1
InChIInChI=1S/C12H12N2S/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13-12/h1-9,14H,10H2
InChIKeyYQNAAEJTAFOGKI-UHFFFAOYSA-N
XLogP3.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(pyridin-2-ylsulfanylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylsulfanylmethyl)aniline?
The IUPAC name of N-(pyridin-2-ylsulfanylmethyl)aniline (CID 154453727) is N-(pyridin-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for N-(pyridin-2-ylsulfanylmethyl)aniline?
The canonical SMILES for N-(pyridin-2-ylsulfanylmethyl)aniline is c1ccc(NCSc2ccccn2)cc1.
What is the InChIKey of N-(pyridin-2-ylsulfanylmethyl)aniline?
The InChIKey is YQNAAEJTAFOGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13-12/h1-9,14H,10H2.
What are the key properties of N-(pyridin-2-ylsulfanylmethyl)aniline?
N-(pyridin-2-ylsulfanylmethyl)aniline has a molecular weight of 216.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 154453727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).