[2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine

C16H12Cl2N2S — CID 63885874

IUPAC[2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine
SMILESNCc1cc(Sc2cc(Cl)ccc2Cl)nc2ccccc12
InChIInChI=1S/C16H12Cl2N2S/c17-11-5-6-13(18)15(8-11)21-16-7-10(9-19)12-3-1-2-4-14(12)20-16/h1-8H,9,19H2
InChIKeyQKONYYSOHNEBBU-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.15
Rot. Bonds3

About [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine

[2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine (PubChem CID 63885874) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine.

Molecular Properties

Compound Name[2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine
PubChem CID63885874
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name[2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine
SMILESNCc1cc(Sc2cc(Cl)ccc2Cl)nc2ccccc12
InChIInChI=1S/C16H12Cl2N2S/c17-11-5-6-13(18)15(8-11)21-16-7-10(9-19)12-3-1-2-4-14(12)20-16/h1-8H,9,19H2
InChIKeyQKONYYSOHNEBBU-UHFFFAOYSA-N
XLogP5.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine?
The IUPAC name of [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine (CID 63885874) is [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine.
What is the SMILES notation for [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine?
The canonical SMILES for [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine is NCc1cc(Sc2cc(Cl)ccc2Cl)nc2ccccc12.
What is the InChIKey of [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine?
The InChIKey is QKONYYSOHNEBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c17-11-5-6-13(18)15(8-11)21-16-7-10(9-19)12-3-1-2-4-14(12)20-16/h1-8H,9,19H2.
What are the key properties of [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine?
[2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine has a molecular weight of 335.26 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenyl)sulfanylquinolin-4-yl]methanamine is sourced from PubChem (CID 63885874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).