2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline

C12H14N2OS — CID 79148845

IUPAC2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2ccc(N)c(C)c2)on1
InChIInChI=1S/C12H14N2OS/c1-8-5-11(3-4-12(8)13)16-7-10-6-9(2)14-15-10/h3-6H,7,13H2,1-2H3
InChIKeySSOMIOHBHWDFJW-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.17
Rot. Bonds3

About 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline

2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline (PubChem CID 79148845) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
PubChem CID79148845
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2ccc(N)c(C)c2)on1
InChIInChI=1S/C12H14N2OS/c1-8-5-11(3-4-12(8)13)16-7-10-6-9(2)14-15-10/h3-6H,7,13H2,1-2H3
InChIKeySSOMIOHBHWDFJW-UHFFFAOYSA-N
XLogP3.17
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64661934
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline
CID 80607688
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 43304322
5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63582283
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
CID 79148078
5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655235
4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-2-methylaniline
CID 82892721
5-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79148453
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79148477
4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline
CID 79129044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline (CID 79148845) is 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline is Cc1cc(CSc2ccc(N)c(C)c2)on1.
What is the InChIKey of 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The InChIKey is SSOMIOHBHWDFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-5-11(3-4-12(8)13)16-7-10-6-9(2)14-15-10/h3-6H,7,13H2,1-2H3.
What are the key properties of 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline has a molecular weight of 234.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79148845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).