2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline

C14H14Cl2N2S — CID 19814417

IUPAC2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline
SMILESCCNc1cc(Cl)c(SCc2ccccn2)cc1Cl
InChIInChI=1S/C14H14Cl2N2S/c1-2-17-13-7-12(16)14(8-11(13)15)19-9-10-5-3-4-6-18-10/h3-8,17H,2,9H2,1H3
InChIKeyBRGKXNOGKZYPDP-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.11
Rot. Bonds5

About 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline

2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline (PubChem CID 19814417) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline
PubChem CID19814417
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline
SMILESCCNc1cc(Cl)c(SCc2ccccn2)cc1Cl
InChIInChI=1S/C14H14Cl2N2S/c1-2-17-13-7-12(16)14(8-11(13)15)19-9-10-5-3-4-6-18-10/h3-8,17H,2,9H2,1H3
InChIKeyBRGKXNOGKZYPDP-UHFFFAOYSA-N
XLogP5.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline (CID 19814417) is 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline is CCNc1cc(Cl)c(SCc2ccccn2)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline?
The InChIKey is BRGKXNOGKZYPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-2-17-13-7-12(16)14(8-11(13)15)19-9-10-5-3-4-6-18-10/h3-8,17H,2,9H2,1H3.
What are the key properties of 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline?
2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline has a molecular weight of 313.25 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 19814417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).