6-N-phenyl-1,3-benzothiazole-2,6-diamine

C13H11N3S — CID 21455645

IUPAC6-N-phenyl-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2ccc(Nc3ccccc3)cc2s1
InChIInChI=1S/C13H11N3S/c14-13-16-11-7-6-10(8-12(11)17-13)15-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16)
InChIKeyUMJPQOAGYIRHCE-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.62
Rot. Bonds2

About 6-N-phenyl-1,3-benzothiazole-2,6-diamine

6-N-phenyl-1,3-benzothiazole-2,6-diamine (PubChem CID 21455645) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 6-N-phenyl-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-phenyl-1,3-benzothiazole-2,6-diamine
PubChem CID21455645
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name6-N-phenyl-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2ccc(Nc3ccccc3)cc2s1
InChIInChI=1S/C13H11N3S/c14-13-16-11-7-6-10(8-12(11)17-13)15-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16)
InChIKeyUMJPQOAGYIRHCE-UHFFFAOYSA-N
XLogP3.62
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-phenyl-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-phenyl-1,3-benzothiazole-2,6-diamine (CID 21455645) is 6-N-phenyl-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-phenyl-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-phenyl-1,3-benzothiazole-2,6-diamine is Nc1nc2ccc(Nc3ccccc3)cc2s1.
What is the InChIKey of 6-N-phenyl-1,3-benzothiazole-2,6-diamine?
The InChIKey is UMJPQOAGYIRHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-13-16-11-7-6-10(8-12(11)17-13)15-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16).
What are the key properties of 6-N-phenyl-1,3-benzothiazole-2,6-diamine?
6-N-phenyl-1,3-benzothiazole-2,6-diamine has a molecular weight of 241.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-phenyl-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 21455645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).