3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine

C13H17BrN2S — CID 65261664

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C13H17BrN2S/c1-12(2,13(3,4)15)11-16-9-7-8(14)5-6-10(9)17-11/h5-7H,15H2,1-4H3
InChIKeyXSYOHPFDCFCKRE-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.07
Rot. Bonds2

About 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine

3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine (PubChem CID 65261664) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
PubChem CID65261664
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C13H17BrN2S/c1-12(2,13(3,4)15)11-16-9-7-8(14)5-6-10(9)17-11/h5-7H,15H2,1-4H3
InChIKeyXSYOHPFDCFCKRE-UHFFFAOYSA-N
XLogP4.07
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine (CID 65261664) is 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine is CC(C)(N)C(C)(C)c1nc2cc(Br)ccc2s1.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine?
The InChIKey is XSYOHPFDCFCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-12(2,13(3,4)15)11-16-9-7-8(14)5-6-10(9)17-11/h5-7H,15H2,1-4H3.
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine?
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine has a molecular weight of 313.26 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine is sourced from PubChem (CID 65261664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).