4-(pyridin-4-ylsulfanylmethyl)aniline

C12H12N2S — CID 18005148

IUPAC4-(pyridin-4-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ccncc2)cc1
InChIInChI=1S/C12H12N2S/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9,13H2
InChIKeyCOLXUKGEJNKESM-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.96
Rot. Bonds3

About 4-(pyridin-4-ylsulfanylmethyl)aniline

4-(pyridin-4-ylsulfanylmethyl)aniline (PubChem CID 18005148) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(pyridin-4-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-(pyridin-4-ylsulfanylmethyl)aniline
PubChem CID18005148
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-(pyridin-4-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ccncc2)cc1
InChIInChI=1S/C12H12N2S/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9,13H2
InChIKeyCOLXUKGEJNKESM-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylsulfanylmethyl)aniline?
The IUPAC name of 4-(pyridin-4-ylsulfanylmethyl)aniline (CID 18005148) is 4-(pyridin-4-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-(pyridin-4-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-(pyridin-4-ylsulfanylmethyl)aniline is Nc1ccc(CSc2ccncc2)cc1.
What is the InChIKey of 4-(pyridin-4-ylsulfanylmethyl)aniline?
The InChIKey is COLXUKGEJNKESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9,13H2.
What are the key properties of 4-(pyridin-4-ylsulfanylmethyl)aniline?
4-(pyridin-4-ylsulfanylmethyl)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-4-ylsulfanylmethyl)aniline is sourced from PubChem (CID 18005148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).