2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline

C17H16N2S — CID 60680732

IUPAC2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline
SMILESCSc1ccccc1NCc1ccc2ccccc2n1
InChIInChI=1S/C17H16N2S/c1-20-17-9-5-4-8-16(17)18-12-14-11-10-13-6-2-3-7-15(13)19-14/h2-11,18H,12H2,1H3
InChIKeyPIEGIIQFRQKLCP-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.57
Rot. Bonds4

About 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline

2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline (PubChem CID 60680732) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline
PubChem CID60680732
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline
SMILESCSc1ccccc1NCc1ccc2ccccc2n1
InChIInChI=1S/C17H16N2S/c1-20-17-9-5-4-8-16(17)18-12-14-11-10-13-6-2-3-7-15(13)19-14/h2-11,18H,12H2,1H3
InChIKeyPIEGIIQFRQKLCP-UHFFFAOYSA-N
XLogP4.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline?
The IUPAC name of 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline (CID 60680732) is 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline.
What is the SMILES notation for 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline?
The canonical SMILES for 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline is CSc1ccccc1NCc1ccc2ccccc2n1.
What is the InChIKey of 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline?
The InChIKey is PIEGIIQFRQKLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-20-17-9-5-4-8-16(17)18-12-14-11-10-13-6-2-3-7-15(13)19-14/h2-11,18H,12H2,1H3.
What are the key properties of 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline?
2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline has a molecular weight of 280.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline is sourced from PubChem (CID 60680732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).