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

C9H9BrN2S — CID 39106445

IUPAC(6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine
SMILESCc1cc2nc(CN)sc2cc1Br
InChIInChI=1S/C9H9BrN2S/c1-5-2-7-8(3-6(5)10)13-9(4-11)12-7/h2-3H,4,11H2,1H3
InChIKeyINZJHSBTMVXOST-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.83
Rot. Bonds1

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

(6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine (PubChem CID 39106445) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Name(6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine
PubChem CID39106445
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name(6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine
SMILESCc1cc2nc(CN)sc2cc1Br
InChIInChI=1S/C9H9BrN2S/c1-5-2-7-8(3-6(5)10)13-9(4-11)12-7/h2-3H,4,11H2,1H3
InChIKeyINZJHSBTMVXOST-UHFFFAOYSA-N
XLogP2.83
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine (CID 39106445) is (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine is Cc1cc2nc(CN)sc2cc1Br.
What is the InChIKey of (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is INZJHSBTMVXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c1-5-2-7-8(3-6(5)10)13-9(4-11)12-7/h2-3H,4,11H2,1H3.
What are the key properties of (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine?
(6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 257.16 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 39106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).