3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline

C13H16N2OS — CID 79143672

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline
SMILESCc1nc(CSc2cccc(N)c2C)oc1C
InChIInChI=1S/C13H16N2OS/c1-8-11(14)5-4-6-12(8)17-7-13-15-9(2)10(3)16-13/h4-6H,7,14H2,1-3H3
InChIKeyYNWRQPYRNXFYDG-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.47
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline (PubChem CID 79143672) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline
PubChem CID79143672
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline
SMILESCc1nc(CSc2cccc(N)c2C)oc1C
InChIInChI=1S/C13H16N2OS/c1-8-11(14)5-4-6-12(8)17-7-13-15-9(2)10(3)16-13/h4-6H,7,14H2,1-3H3
InChIKeyYNWRQPYRNXFYDG-UHFFFAOYSA-N
XLogP3.47
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.47
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

4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79527797
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921700
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 54881676
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]naphthalen-1-ol
CID 115945183
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922275
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543
3-but-2-ynylsulfanyl-2-methylaniline
CID 79144504
3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline
CID 114268688
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
CID 79143772
2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43248942

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline (CID 79143672) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline is Cc1nc(CSc2cccc(N)c2C)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline?
The InChIKey is YNWRQPYRNXFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-11(14)5-4-6-12(8)17-7-13-15-9(2)10(3)16-13/h4-6H,7,14H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline has a molecular weight of 248.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79143672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).