3-methyl-1,2-benzothiazol-7-amine

C8H8N2S — CID 12609209

IUPAC3-methyl-1,2-benzothiazol-7-amine
SMILESCc1nsc2c(N)cccc12
InChIInChI=1S/C8H8N2S/c1-5-6-3-2-4-7(9)8(6)11-10-5/h2-4H,9H2,1H3
InChIKeyYBWUXUXSVHNEHG-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.19
Rot. Bonds

About 3-methyl-1,2-benzothiazol-7-amine

3-methyl-1,2-benzothiazol-7-amine (PubChem CID 12609209) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-methyl-1,2-benzothiazol-7-amine.

Molecular Properties

Compound Name3-methyl-1,2-benzothiazol-7-amine
PubChem CID12609209
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name3-methyl-1,2-benzothiazol-7-amine
SMILESCc1nsc2c(N)cccc12
InChIInChI=1S/C8H8N2S/c1-5-6-3-2-4-7(9)8(6)11-10-5/h2-4H,9H2,1H3
InChIKeyYBWUXUXSVHNEHG-UHFFFAOYSA-N
XLogP2.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.19
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 3-methyl-1,2-benzothiazol-7-amine?
The IUPAC name of 3-methyl-1,2-benzothiazol-7-amine (CID 12609209) is 3-methyl-1,2-benzothiazol-7-amine.
What is the SMILES notation for 3-methyl-1,2-benzothiazol-7-amine?
The canonical SMILES for 3-methyl-1,2-benzothiazol-7-amine is Cc1nsc2c(N)cccc12.
What is the InChIKey of 3-methyl-1,2-benzothiazol-7-amine?
The InChIKey is YBWUXUXSVHNEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-5-6-3-2-4-7(9)8(6)11-10-5/h2-4H,9H2,1H3.
What are the key properties of 3-methyl-1,2-benzothiazol-7-amine?
3-methyl-1,2-benzothiazol-7-amine has a molecular weight of 164.23 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-benzothiazol-7-amine is sourced from PubChem (CID 12609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).