4-[(2,5-dimethylphenyl)methylsulfanyl]aniline

C15H17NS — CID 4156794

IUPAC4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
SMILESCc1ccc(C)c(CSc2ccc(N)cc2)c1
InChIInChI=1S/C15H17NS/c1-11-3-4-12(2)13(9-11)10-17-15-7-5-14(16)6-8-15/h3-9H,10,16H2,1-2H3
InChIKeySNNNOBWXKPTTRH-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.18
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline

4-[(2,5-dimethylphenyl)methylsulfanyl]aniline (PubChem CID 4156794) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
PubChem CID4156794
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
SMILESCc1ccc(C)c(CSc2ccc(N)cc2)c1
InChIInChI=1S/C15H17NS/c1-11-3-4-12(2)13(9-11)10-17-15-7-5-14(16)6-8-15/h3-9H,10,16H2,1-2H3
InChIKeySNNNOBWXKPTTRH-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2,5-dimethylphenyl)methylsulfanyl]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

N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 21493667
1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
CID 94780171
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
CID 43260271
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
CID 64660488
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676
4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol
CID 43377168
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
CID 57219210
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
CID 61481760
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219052
1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66223800

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline (CID 4156794) is 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline is Cc1ccc(C)c(CSc2ccc(N)cc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
The InChIKey is SNNNOBWXKPTTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-11-3-4-12(2)13(9-11)10-17-15-7-5-14(16)6-8-15/h3-9H,10,16H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
4-[(2,5-dimethylphenyl)methylsulfanyl]aniline has a molecular weight of 243.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 4156794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).