3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine

C11H13BrN2S — CID 39107334

IUPAC3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCc1cc2nc(CCCN)sc2cc1Br
InChIInChI=1S/C11H13BrN2S/c1-7-5-9-10(6-8(7)12)15-11(14-9)3-2-4-13/h5-6H,2-4,13H2,1H3
InChIKeyDZTTWTFQGGHEGA-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.26
Rot. Bonds3

About 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine

3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 39107334) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID39107334
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCc1cc2nc(CCCN)sc2cc1Br
InChIInChI=1S/C11H13BrN2S/c1-7-5-9-10(6-8(7)12)15-11(14-9)3-2-4-13/h5-6H,2-4,13H2,1H3
InChIKeyDZTTWTFQGGHEGA-UHFFFAOYSA-N
XLogP3.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine (CID 39107334) is 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine is Cc1cc2nc(CCCN)sc2cc1Br.
What is the InChIKey of 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is DZTTWTFQGGHEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-7-5-9-10(6-8(7)12)15-11(14-9)3-2-4-13/h5-6H,2-4,13H2,1H3.
What are the key properties of 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine?
3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 285.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 39107334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).