5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline

C12H14N2OS2 — CID 81181147

IUPAC5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
SMILESCc1ccc(S(=O)Cc2csc(C)n2)c(N)c1
InChIInChI=1S/C12H14N2OS2/c1-8-3-4-12(11(13)5-8)17(15)7-10-6-16-9(2)14-10/h3-6H,7,13H2,1-2H3
InChIKeyJIZXTLQFHAITEB-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.65
Rot. Bonds3

About 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline

5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline (PubChem CID 81181147) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
PubChem CID81181147
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
SMILESCc1ccc(S(=O)Cc2csc(C)n2)c(N)c1
InChIInChI=1S/C12H14N2OS2/c1-8-3-4-12(11(13)5-8)17(15)7-10-6-16-9(2)14-10/h3-6H,7,13H2,1-2H3
InChIKeyJIZXTLQFHAITEB-UHFFFAOYSA-N
XLogP2.65
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.65
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

5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81175576
3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 82833919
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81182064
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
CID 113298529
4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81183565
3-[(2-amino-4-methylphenyl)sulfinylmethyl]phenol
CID 81180617
2-(ethoxymethylsulfinyl)-5-methylaniline
CID 81181343
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
CID 81185809
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-methoxy-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54865790

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline (CID 81181147) is 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline is Cc1ccc(S(=O)Cc2csc(C)n2)c(N)c1.
What is the InChIKey of 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
The InChIKey is JIZXTLQFHAITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-8-3-4-12(11(13)5-8)17(15)7-10-6-16-9(2)14-10/h3-6H,7,13H2,1-2H3.
What are the key properties of 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline has a molecular weight of 266.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81181147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).