4-methoxy-1,3-benzothiazole-2,6-diamine

C8H9N3OS — CID 768524

IUPAC4-methoxy-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(N)nc12
InChIInChI=1S/C8H9N3OS/c1-12-5-2-4(9)3-6-7(5)11-8(10)13-6/h2-3H,9H2,1H3,(H2,10,11)
InChIKeyCYICLOPCYFOPRK-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.47
Rot. Bonds1

About 4-methoxy-1,3-benzothiazole-2,6-diamine

4-methoxy-1,3-benzothiazole-2,6-diamine (PubChem CID 768524) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 4-methoxy-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name4-methoxy-1,3-benzothiazole-2,6-diamine
PubChem CID768524
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name4-methoxy-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(N)nc12
InChIInChI=1S/C8H9N3OS/c1-12-5-2-4(9)3-6-7(5)11-8(10)13-6/h2-3H,9H2,1H3,(H2,10,11)
InChIKeyCYICLOPCYFOPRK-UHFFFAOYSA-N
XLogP1.47
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 4-methoxy-1,3-benzothiazole-2,6-diamine (CID 768524) is 4-methoxy-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 4-methoxy-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 4-methoxy-1,3-benzothiazole-2,6-diamine is COc1cc(N)cc2sc(N)nc12.
What is the InChIKey of 4-methoxy-1,3-benzothiazole-2,6-diamine?
The InChIKey is CYICLOPCYFOPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-12-5-2-4(9)3-6-7(5)11-8(10)13-6/h2-3H,9H2,1H3,(H2,10,11).
What are the key properties of 4-methoxy-1,3-benzothiazole-2,6-diamine?
4-methoxy-1,3-benzothiazole-2,6-diamine has a molecular weight of 195.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 768524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).