5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline

C14H17BrN2OS2 — CID 81185809

IUPAC5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
SMILESCC(C)(C)c1csc(CS(=O)c2ccc(Br)cc2N)n1
InChIInChI=1S/C14H17BrN2OS2/c1-14(2,3)12-7-19-13(17-12)8-20(18)11-5-4-9(15)6-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeyJWHFQQCIMHZVBF-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.09
Rot. Bonds3

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

5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline (PubChem CID 81185809) has the molecular formula C14H17BrN2OS2 and a molecular weight of 373.34 g/mol. Its IUPAC name is 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
PubChem CID81185809
Molecular FormulaC14H17BrN2OS2
Molecular Weight373.34 g/mol
Exact Mass372.00
IUPAC Name5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
SMILESCC(C)(C)c1csc(CS(=O)c2ccc(Br)cc2N)n1
InChIInChI=1S/C14H17BrN2OS2/c1-14(2,3)12-7-19-13(17-12)8-20(18)11-5-4-9(15)6-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeyJWHFQQCIMHZVBF-UHFFFAOYSA-N
XLogP4.09
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.09
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-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
CID 81206602
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline
CID 81186718
5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81184906
4-bromo-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-hydrazinylethyl]aniline
CID 105263391
2-(4-bromophenyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-ol
CID 79819846
2-[(3-bromophenyl)methyl]-4-tert-butyl-1,3-thiazole
CID 113415601
1-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]butan-2-amine
CID 81195098
5-bromo-2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 82896358
1-(4-bromo-2-methoxyphenyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanamine
CID 105016098
5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81181147
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
The IUPAC name of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline (CID 81185809) is 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline is CC(C)(C)c1csc(CS(=O)c2ccc(Br)cc2N)n1.
What is the InChIKey of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
The InChIKey is JWHFQQCIMHZVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS2/c1-14(2,3)12-7-19-13(17-12)8-20(18)11-5-4-9(15)6-10(11)16/h4-7H,8,16H2,1-3H3.
What are the key properties of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline has a molecular weight of 373.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81185809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).