3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline

C16H19NS — CID 79141939

IUPAC3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
SMILESCc1cc(C)cc(CSc2cc(N)ccc2C)c1
InChIInChI=1S/C16H19NS/c1-11-6-12(2)8-14(7-11)10-18-16-9-15(17)5-4-13(16)3/h4-9H,10,17H2,1-3H3
InChIKeySTJOETKKPTWGRN-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.49
Rot. Bonds3

About 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline

3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline (PubChem CID 79141939) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
PubChem CID79141939
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
SMILESCc1cc(C)cc(CSc2cc(N)ccc2C)c1
InChIInChI=1S/C16H19NS/c1-11-6-12(2)8-14(7-11)10-18-16-9-15(17)5-4-13(16)3/h4-9H,10,17H2,1-3H3
InChIKeySTJOETKKPTWGRN-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline 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

3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79140875
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 79141845
3-(furan-2-ylmethylsulfanyl)-4-methylaniline
CID 62588700
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
CID 79141954
4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline
CID 79129305
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79141423
4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline (CID 79141939) is 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline is Cc1cc(C)cc(CSc2cc(N)ccc2C)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
The InChIKey is STJOETKKPTWGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-6-12(2)8-14(7-11)10-18-16-9-15(17)5-4-13(16)3/h4-9H,10,17H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline has a molecular weight of 257.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79141939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).