[4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine

C16H12Cl2N2S — CID 43669525

IUPAC[4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine
SMILESNCc1cnc2ccccc2c1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N2S/c17-11-5-6-13(18)15(7-11)21-16-10(8-19)9-20-14-4-2-1-3-12(14)16/h1-7,9H,8,19H2
InChIKeyMXORRFDLRQLVQE-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.15
Rot. Bonds3

About [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine

[4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine (PubChem CID 43669525) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine
PubChem CID43669525
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name[4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine
SMILESNCc1cnc2ccccc2c1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N2S/c17-11-5-6-13(18)15(7-11)21-16-10(8-19)9-20-14-4-2-1-3-12(14)16/h1-7,9H,8,19H2
InChIKeyMXORRFDLRQLVQE-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 [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine?
The IUPAC name of [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine (CID 43669525) is [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine.
What is the SMILES notation for [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine?
The canonical SMILES for [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine is NCc1cnc2ccccc2c1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine?
The InChIKey is MXORRFDLRQLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c17-11-5-6-13(18)15(7-11)21-16-10(8-19)9-20-14-4-2-1-3-12(14)16/h1-7,9H,8,19H2.
What are the key properties of [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine?
[4-(2,5-dichlorophenyl)sulfanylquinolin-3-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 [4-(2,5-dichlorophenyl)sulfanylquinolin-3-yl]methanamine is sourced from PubChem (CID 43669525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).