6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine

C14H19BrN2S — CID 114101102

IUPAC6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
SMILESCC(C)C(C)(C)CNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H19BrN2S/c1-9(2)14(3,4)8-16-13-17-11-6-5-10(15)7-12(11)18-13/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyHYTJMNKOVZJDGU-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.15
Rot. Bonds4

About 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine

6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine (PubChem CID 114101102) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
PubChem CID114101102
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
SMILESCC(C)C(C)(C)CNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H19BrN2S/c1-9(2)14(3,4)8-16-13-17-11-6-5-10(15)7-12(11)18-13/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyHYTJMNKOVZJDGU-UHFFFAOYSA-N
XLogP5.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 79528692
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528351
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine
CID 79527837
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
6-bromo-N-[(2-methylcyclohexyl)methyl]-1,3-benzothiazol-2-amine
CID 79527741

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine (CID 114101102) is 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine is CC(C)C(C)(C)CNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine?
The InChIKey is HYTJMNKOVZJDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-9(2)14(3,4)8-16-13-17-11-6-5-10(15)7-12(11)18-13/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine?
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine has a molecular weight of 327.29 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 114101102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).