4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline

C13H16N2OS2 — CID 81181486

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2nc(C)c(C)s2)ccc1N
InChIInChI=1S/C13H16N2OS2/c1-8-6-11(4-5-12(8)14)18(16)7-13-15-9(2)10(3)17-13/h4-6H,7,14H2,1-3H3
InChIKeyPDQZHZOKVJOYDP-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.96
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline

4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline (PubChem CID 81181486) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline
PubChem CID81181486
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2nc(C)c(C)s2)ccc1N
InChIInChI=1S/C13H16N2OS2/c1-8-6-11(4-5-12(8)14)18(16)7-13-15-9(2)10(3)17-13/h4-6H,7,14H2,1-3H3
InChIKeyPDQZHZOKVJOYDP-UHFFFAOYSA-N
XLogP2.96
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline (CID 81181486) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline is Cc1cc(S(=O)Cc2nc(C)c(C)s2)ccc1N.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline?
The InChIKey is PDQZHZOKVJOYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-8-6-11(4-5-12(8)14)18(16)7-13-15-9(2)10(3)17-13/h4-6H,7,14H2,1-3H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline has a molecular weight of 280.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81181486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).