2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline

C16H19NS — CID 79142554

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
SMILESCc1cc(C)cc(CSc2cc(C)ccc2N)c1
InChIInChI=1S/C16H19NS/c1-11-4-5-15(17)16(9-11)18-10-14-7-12(2)6-13(3)8-14/h4-9H,10,17H2,1-3H3
InChIKeyYSDWMAKBUYNZII-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.49
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline

2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline (PubChem CID 79142554) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
PubChem CID79142554
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
SMILESCc1cc(C)cc(CSc2cc(C)ccc2N)c1
InChIInChI=1S/C16H19NS/c1-11-4-5-15(17)16(9-11)18-10-14-7-12(2)6-13(3)8-14/h4-9H,10,17H2,1-3H3
InChIKeyYSDWMAKBUYNZII-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'}

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Related Compounds

3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990
4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79128627
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79142072
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
4-methyl-2-(quinolin-6-ylmethylsulfanyl)aniline
CID 79142489
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79142963

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline (CID 79142554) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline is Cc1cc(C)cc(CSc2cc(C)ccc2N)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
The InChIKey is YSDWMAKBUYNZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-4-5-15(17)16(9-11)18-10-14-7-12(2)6-13(3)8-14/h4-9H,10,17H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline?
2-[(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 2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79142554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).