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

C14H17BrN2OS2 — CID 81206602

IUPAC4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
SMILESCC(C)(C)c1csc(CS(=O)c2cc(Br)ccc2N)n1
InChIInChI=1S/C14H17BrN2OS2/c1-14(2,3)12-7-19-13(17-12)8-20(18)11-6-9(15)4-5-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeySUWYHXHXEVTJOB-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.09
Rot. Bonds3

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

4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline (PubChem CID 81206602) has the molecular formula C14H17BrN2OS2 and a molecular weight of 373.34 g/mol. Its IUPAC name is 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
PubChem CID81206602
Molecular FormulaC14H17BrN2OS2
Molecular Weight373.34 g/mol
Exact Mass372.00
IUPAC Name4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline
SMILESCC(C)(C)c1csc(CS(=O)c2cc(Br)ccc2N)n1
InChIInChI=1S/C14H17BrN2OS2/c1-14(2,3)12-7-19-13(17-12)8-20(18)11-6-9(15)4-5-10(11)16/h4-7H,8,16H2,1-3H3
InChIKeySUWYHXHXEVTJOB-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline (CID 81206602) is 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline is CC(C)(C)c1csc(CS(=O)c2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
The InChIKey is SUWYHXHXEVTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS2/c1-14(2,3)12-7-19-13(17-12)8-20(18)11-6-9(15)4-5-10(11)16/h4-7H,8,16H2,1-3H3.
What are the key properties of 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline?
4-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 4-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81206602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).