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

C16H19NS — CID 79148201

IUPAC4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
SMILESCc1cc(C)cc(CSc2ccc(N)c(C)c2)c1
InChIInChI=1S/C16H19NS/c1-11-6-12(2)8-14(7-11)10-18-15-4-5-16(17)13(3)9-15/h4-9H,10,17H2,1-3H3
InChIKeyDRPHVZBEACOWDH-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.49
Rot. Bonds3

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

4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline (PubChem CID 79148201) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
PubChem CID79148201
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
SMILESCc1cc(C)cc(CSc2ccc(N)c(C)c2)c1
InChIInChI=1S/C16H19NS/c1-11-6-12(2)8-14(7-11)10-18-15-4-5-16(17)13(3)9-15/h4-9H,10,17H2,1-3H3
InChIKeyDRPHVZBEACOWDH-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

5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655235
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-but-2-ynylsulfanyl-2-methylaniline
CID 79148728
2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79148845
3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79148671
[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66354106
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
CID 114061053
2-methyl-4-pent-3-ynylsulfanylaniline
CID 104808101
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline (CID 79148201) is 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline is Cc1cc(C)cc(CSc2ccc(N)c(C)c2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline?
The InChIKey is DRPHVZBEACOWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-6-12(2)8-14(7-11)10-18-15-4-5-16(17)13(3)9-15/h4-9H,10,17H2,1-3H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline?
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-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 4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79148201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).