4-(pyridin-3-ylmethylsulfanyl)aniline

C12H12N2S — CID 3642065

IUPAC4-(pyridin-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C12H12N2S/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2
InChIKeyMMBPOQASTKXFCX-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.96
Rot. Bonds3

About 4-(pyridin-3-ylmethylsulfanyl)aniline

4-(pyridin-3-ylmethylsulfanyl)aniline (PubChem CID 3642065) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(pyridin-3-ylmethylsulfanyl)aniline
PubChem CID3642065
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-(pyridin-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C12H12N2S/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2
InChIKeyMMBPOQASTKXFCX-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

2-(Phenylsulfanyl)pyridin-3-amine
CID 819361
4-(Phenylthio)pyridine
CID 99184
N-(pyridin-3-ylmethyl)aniline
CID 1082702
2-Benzylsulfanyl-1-oxidopyridin-1-ium
CID 501066
2-Phenylthiopyridine
CID 817760
Pyridine, 2-(4-trifluoromethylbenzylthio)-
CID 556666
Pyridine, 4-[2-[(4-nitrophenyl)thio]ethyl]-
CID 761518
2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
1-(4-Methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 2826086
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-(2-(Benzylthio)ethyl)pyridine
CID 210230
2-phenylthio-N-(3-pyridylmethyl)acetamide
CID 800469

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(pyridin-3-ylmethylsulfanyl)aniline (CID 3642065) is 4-(pyridin-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(pyridin-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(pyridin-3-ylmethylsulfanyl)aniline is Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 4-(pyridin-3-ylmethylsulfanyl)aniline?
The InChIKey is MMBPOQASTKXFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2.
What are the key properties of 4-(pyridin-3-ylmethylsulfanyl)aniline?
4-(pyridin-3-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 4-(pyridin-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 3642065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).