5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline

C17H16N2S — CID 79234908

IUPAC5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline
SMILESCc1ccc(SCc2ccnc3ccccc23)c(N)c1
InChIInChI=1S/C17H16N2S/c1-12-6-7-17(15(18)10-12)20-11-13-8-9-19-16-5-3-2-4-14(13)16/h2-10H,11,18H2,1H3
InChIKeyRNWKPVGSFAIGHX-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.42
Rot. Bonds3

About 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline

5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline (PubChem CID 79234908) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline
PubChem CID79234908
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline
SMILESCc1ccc(SCc2ccnc3ccccc23)c(N)c1
InChIInChI=1S/C17H16N2S/c1-12-6-7-17(15(18)10-12)20-11-13-8-9-19-16-5-3-2-4-14(13)16/h2-10H,11,18H2,1H3
InChIKeyRNWKPVGSFAIGHX-UHFFFAOYSA-N
XLogP4.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-2-[(2-methylquinolin-4-yl)methylsulfanyl]aniline
CID 79230908
5-methyl-2-(quinolin-4-ylmethyl)aniline
CID 82766689
3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
CID 82840672
4-chloro-2-(quinolin-4-ylmethylsulfanyl)aniline
CID 79529000
2-(quinolin-4-ylmethylsulfanyl)phenol
CID 79240202
5-methyl-2-quinazolin-4-ylsulfanylaniline
CID 60894209
1-(2-amino-5-methylphenyl)-2-quinolin-4-ylethanone
CID 116581336
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
1-[4-(quinolin-4-ylmethylsulfanyl)phenyl]ethanol
CID 79232543
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
1-(2-bromo-4-methylphenyl)-2-quinolin-4-ylethanamine
CID 104997439
3-methyl-5-(quinolin-4-ylmethyl)aniline
CID 107579575

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline?
The IUPAC name of 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline (CID 79234908) is 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline is Cc1ccc(SCc2ccnc3ccccc23)c(N)c1.
What is the InChIKey of 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline?
The InChIKey is RNWKPVGSFAIGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-6-7-17(15(18)10-12)20-11-13-8-9-19-16-5-3-2-4-14(13)16/h2-10H,11,18H2,1H3.
What are the key properties of 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline?
5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline has a molecular weight of 280.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79234908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).