2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline

C13H13ClN2S — CID 130412250

IUPAC2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
SMILESNc1ccccc1CSc1ccc(Cl)cc1N
InChIInChI=1S/C13H13ClN2S/c14-10-5-6-13(12(16)7-10)17-8-9-3-1-2-4-11(9)15/h1-7H,8,15-16H2
InChIKeyAGMZVAUGHPRESV-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.80
Rot. Bonds3

About 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline

2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline (PubChem CID 130412250) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
PubChem CID130412250
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
SMILESNc1ccccc1CSc1ccc(Cl)cc1N
InChIInChI=1S/C13H13ClN2S/c14-10-5-6-13(12(16)7-10)17-8-9-3-1-2-4-11(9)15/h1-7H,8,15-16H2
InChIKeyAGMZVAUGHPRESV-UHFFFAOYSA-N
XLogP3.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline 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

2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
CID 130412217
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
CID 43251085
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
5-chloro-2-(4-phenylbutylsulfanyl)aniline
CID 114333786
5-chloro-2-(pyrimidin-2-ylsulfanylmethyl)aniline
CID 62101431

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline?
The IUPAC name of 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline (CID 130412250) is 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline.
What is the SMILES notation for 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline?
The canonical SMILES for 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline is Nc1ccccc1CSc1ccc(Cl)cc1N.
What is the InChIKey of 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline?
The InChIKey is AGMZVAUGHPRESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-10-5-6-13(12(16)7-10)17-8-9-3-1-2-4-11(9)15/h1-7H,8,15-16H2.
What are the key properties of 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline?
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline has a molecular weight of 264.78 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline is sourced from PubChem (CID 130412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).