3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline

C15H17NS — CID 43303257

IUPAC3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
SMILESCc1ccccc1CSc1ccc(N)cc1C
InChIInChI=1S/C15H17NS/c1-11-5-3-4-6-13(11)10-17-15-8-7-14(16)9-12(15)2/h3-9H,10,16H2,1-2H3
InChIKeyQBNWZCIXBNCJEK-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.18
Rot. Bonds3

About 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline

3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline (PubChem CID 43303257) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
PubChem CID43303257
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
SMILESCc1ccccc1CSc1ccc(N)cc1C
InChIInChI=1S/C15H17NS/c1-11-5-3-4-6-13(11)10-17-15-8-7-14(16)9-12(15)2/h3-9H,10,16H2,1-2H3
InChIKeyQBNWZCIXBNCJEK-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'}

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Related Compounds

4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline
CID 55230519
1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63820088
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303172
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
2-[2-(2-methylphenyl)ethyl]benzene-1,4-diamine
CID 175547385
2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine
CID 43302936
3-[(4-amino-2-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63641049
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline (CID 43303257) is 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline is Cc1ccccc1CSc1ccc(N)cc1C.
What is the InChIKey of 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline?
The InChIKey is QBNWZCIXBNCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-11-5-3-4-6-13(11)10-17-15-8-7-14(16)9-12(15)2/h3-9H,10,16H2,1-2H3.
What are the key properties of 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline?
3-methyl-4-[(2-methylphenyl)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 3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43303257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).