3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline

C13H14N2S — CID 102881464

IUPAC3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
SMILESCc1cncc(CSc2cccc(N)c2)c1
InChIInChI=1S/C13H14N2S/c1-10-5-11(8-15-7-10)9-16-13-4-2-3-12(14)6-13/h2-8H,9,14H2,1H3
InChIKeyIYELNAJZGMRWHR-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.26
Rot. Bonds3

About 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline

3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 102881464) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
PubChem CID102881464
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
SMILESCc1cncc(CSc2cccc(N)c2)c1
InChIInChI=1S/C13H14N2S/c1-10-5-11(8-15-7-10)9-16-13-4-2-3-12(14)6-13/h2-8H,9,14H2,1H3
InChIKeyIYELNAJZGMRWHR-UHFFFAOYSA-N
XLogP3.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.26
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 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline (CID 102881464) is 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline is Cc1cncc(CSc2cccc(N)c2)c1.
What is the InChIKey of 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is IYELNAJZGMRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-10-5-11(8-15-7-10)9-16-13-4-2-3-12(14)6-13/h2-8H,9,14H2,1H3.
What are the key properties of 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline?
3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 230.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 102881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).