1,2-benzothiazol-3-ylmethanamine

C8H8N2S — CID 12607096

IUPAC1,2-benzothiazol-3-ylmethanamine
SMILESNCc1nsc2ccccc12
InChIInChI=1S/C8H8N2S/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5,9H2
InChIKeyOLCBZIWAXGUORO-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.75
Rot. Bonds1

About 1,2-benzothiazol-3-ylmethanamine

1,2-benzothiazol-3-ylmethanamine (PubChem CID 12607096) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1,2-benzothiazol-3-ylmethanamine.

Molecular Properties

Compound Name1,2-benzothiazol-3-ylmethanamine
PubChem CID12607096
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name1,2-benzothiazol-3-ylmethanamine
SMILESNCc1nsc2ccccc12
InChIInChI=1S/C8H8N2S/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5,9H2
InChIKeyOLCBZIWAXGUORO-UHFFFAOYSA-N
XLogP1.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-ylmethanamine?
The IUPAC name of 1,2-benzothiazol-3-ylmethanamine (CID 12607096) is 1,2-benzothiazol-3-ylmethanamine.
What is the SMILES notation for 1,2-benzothiazol-3-ylmethanamine?
The canonical SMILES for 1,2-benzothiazol-3-ylmethanamine is NCc1nsc2ccccc12.
What is the InChIKey of 1,2-benzothiazol-3-ylmethanamine?
The InChIKey is OLCBZIWAXGUORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5,9H2.
What are the key properties of 1,2-benzothiazol-3-ylmethanamine?
1,2-benzothiazol-3-ylmethanamine has a molecular weight of 164.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-ylmethanamine is sourced from PubChem (CID 12607096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).