2,1-benzothiazol-6-amine

C7H6N2S — CID 91133847

IUPAC2,1-benzothiazol-6-amine
SMILESNc1ccc2csnc2c1
InChIInChI=1S/C7H6N2S/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H,8H2
InChIKeyPVPWWVOQZCYKKX-UHFFFAOYSA-N
MW150.21 g/mol
LogP1.88
Rot. Bonds

About 2,1-benzothiazol-6-amine

2,1-benzothiazol-6-amine (PubChem CID 91133847) has the molecular formula C7H6N2S and a molecular weight of 150.21 g/mol. Its IUPAC name is 2,1-benzothiazol-6-amine.

Molecular Properties

Compound Name2,1-benzothiazol-6-amine
PubChem CID91133847
Molecular FormulaC7H6N2S
Molecular Weight150.21 g/mol
Exact Mass150.03
IUPAC Name2,1-benzothiazol-6-amine
SMILESNc1ccc2csnc2c1
InChIInChI=1S/C7H6N2S/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H,8H2
InChIKeyPVPWWVOQZCYKKX-UHFFFAOYSA-N
XLogP1.88
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazol-6-amine?
The IUPAC name of 2,1-benzothiazol-6-amine (CID 91133847) is 2,1-benzothiazol-6-amine.
What is the SMILES notation for 2,1-benzothiazol-6-amine?
The canonical SMILES for 2,1-benzothiazol-6-amine is Nc1ccc2csnc2c1.
What is the InChIKey of 2,1-benzothiazol-6-amine?
The InChIKey is PVPWWVOQZCYKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H,8H2.
What are the key properties of 2,1-benzothiazol-6-amine?
2,1-benzothiazol-6-amine has a molecular weight of 150.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazol-6-amine is sourced from PubChem (CID 91133847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).