3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline

C14H14Cl2N2S — CID 79141855

IUPAC3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline
SMILESCc1cc(Cl)c(CSc2cc(N)ccc2C)c(Cl)n1
InChIInChI=1S/C14H14Cl2N2S/c1-8-3-4-10(17)6-13(8)19-7-11-12(15)5-9(2)18-14(11)16/h3-6H,7,17H2,1-2H3
InChIKeyGGIDRUJNZPJXNP-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.88
Rot. Bonds3

About 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline

3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline (PubChem CID 79141855) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline
PubChem CID79141855
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline
SMILESCc1cc(Cl)c(CSc2cc(N)ccc2C)c(Cl)n1
InChIInChI=1S/C14H14Cl2N2S/c1-8-3-4-10(17)6-13(8)19-7-11-12(15)5-9(2)18-14(11)16/h3-6H,7,17H2,1-2H3
InChIKeyGGIDRUJNZPJXNP-UHFFFAOYSA-N
XLogP4.88
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline (CID 79141855) is 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline is Cc1cc(Cl)c(CSc2cc(N)ccc2C)c(Cl)n1.
What is the InChIKey of 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline?
The InChIKey is GGIDRUJNZPJXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-8-3-4-10(17)6-13(8)19-7-11-12(15)5-9(2)18-14(11)16/h3-6H,7,17H2,1-2H3.
What are the key properties of 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline?
3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline has a molecular weight of 313.25 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79141855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).