1,3-benzothiazole-2,5,6-triamine

C7H8N4S — CID 825151

IUPAC1,3-benzothiazole-2,5,6-triamine
SMILESNc1nc2cc(N)c(N)cc2s1
InChIInChI=1S/C7H8N4S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,8-9H2,(H2,10,11)
InChIKeyZSMYJGCJPKZCJJ-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.04
Rot. Bonds

About 1,3-benzothiazole-2,5,6-triamine

1,3-benzothiazole-2,5,6-triamine (PubChem CID 825151) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 1,3-benzothiazole-2,5,6-triamine.

Molecular Properties

Compound Name1,3-benzothiazole-2,5,6-triamine
PubChem CID825151
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name1,3-benzothiazole-2,5,6-triamine
SMILESNc1nc2cc(N)c(N)cc2s1
InChIInChI=1S/C7H8N4S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,8-9H2,(H2,10,11)
InChIKeyZSMYJGCJPKZCJJ-UHFFFAOYSA-N
XLogP1.04
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-benzothiazole-2,5,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-2,5,6-triamine?
The IUPAC name of 1,3-benzothiazole-2,5,6-triamine (CID 825151) is 1,3-benzothiazole-2,5,6-triamine.
What is the SMILES notation for 1,3-benzothiazole-2,5,6-triamine?
The canonical SMILES for 1,3-benzothiazole-2,5,6-triamine is Nc1nc2cc(N)c(N)cc2s1.
What is the InChIKey of 1,3-benzothiazole-2,5,6-triamine?
The InChIKey is ZSMYJGCJPKZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,8-9H2,(H2,10,11).
What are the key properties of 1,3-benzothiazole-2,5,6-triamine?
1,3-benzothiazole-2,5,6-triamine has a molecular weight of 180.24 g/mol, XLogP of 1.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-2,5,6-triamine is sourced from PubChem (CID 825151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).