6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine

C10H8BrF3N2S2 — CID 114188125

IUPAC6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
SMILESFC(F)(F)SCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrF3N2S2/c11-6-1-2-7-8(5-6)18-9(16-7)15-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyYFGCLMFQNFSEAL-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.72
Rot. Bonds4

About 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine

6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 114188125) has the molecular formula C10H8BrF3N2S2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID114188125
Molecular FormulaC10H8BrF3N2S2
Molecular Weight357.22 g/mol
Exact Mass355.93
IUPAC Name6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
SMILESFC(F)(F)SCCNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrF3N2S2/c11-6-1-2-7-8(5-6)18-9(16-7)15-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyYFGCLMFQNFSEAL-UHFFFAOYSA-N
XLogP4.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 166270828
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]naphthalen-2-amine
CID 116615684
6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310
6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79527745

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine (CID 114188125) is 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine is FC(F)(F)SCCNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is YFGCLMFQNFSEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2S2/c11-6-1-2-7-8(5-6)18-9(16-7)15-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 357.22 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 114188125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).