2-(pyridin-4-ylmethylsulfanyl)aniline

C12H12N2S — CID 12618215

IUPAC2-(pyridin-4-ylmethylsulfanyl)aniline
SMILESNc1ccccc1SCc1ccncc1
InChIInChI=1S/C12H12N2S/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8H,9,13H2
InChIKeyRTBYMNJMNLTDCY-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.96
Rot. Bonds3

About 2-(pyridin-4-ylmethylsulfanyl)aniline

2-(pyridin-4-ylmethylsulfanyl)aniline (PubChem CID 12618215) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)aniline
PubChem CID12618215
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)aniline
SMILESNc1ccccc1SCc1ccncc1
InChIInChI=1S/C12H12N2S/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8H,9,13H2
InChIKeyRTBYMNJMNLTDCY-UHFFFAOYSA-N
XLogP2.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
[4-[(2-aminophenyl)sulfanylmethyl]phenyl]methanol
CID 113365843
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline
CID 71425347
2-(pyridin-4-ylmethylsulfanyl)pyrimidine
CID 13232441
4-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-3-amine
CID 43300028
2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
CID 11341583
2-(1H-imidazol-2-ylmethylsulfanyl)aniline
CID 130603993
4-benzylsulfanylquinolin-8-amine
CID 83060767
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
4-[(3-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300012
2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate
CID 139067885

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)aniline?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)aniline (CID 12618215) is 2-(pyridin-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)aniline is Nc1ccccc1SCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)aniline?
The InChIKey is RTBYMNJMNLTDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8H,9,13H2.
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)aniline?
2-(pyridin-4-ylmethylsulfanyl)aniline has a molecular weight of 216.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 12618215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).