7aH-1,3-benzothiazole-2-thione

C7H5NS2 — CID 170920425

IUPAC7aH-1,3-benzothiazole-2-thione
SMILESS=C1N=C2C=CC=CC2S1
InChIInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,6H
InChIKeyUJOSGFLGPAIPFT-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.95
Rot. Bonds

About 7aH-1,3-benzothiazole-2-thione

7aH-1,3-benzothiazole-2-thione (PubChem CID 170920425) has the molecular formula C7H5NS2 and a molecular weight of 167.26 g/mol. Its IUPAC name is 7aH-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name7aH-1,3-benzothiazole-2-thione
PubChem CID170920425
Molecular FormulaC7H5NS2
Molecular Weight167.26 g/mol
Exact Mass166.99
IUPAC Name7aH-1,3-benzothiazole-2-thione
SMILESS=C1N=C2C=CC=CC2S1
InChIInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,6H
InChIKeyUJOSGFLGPAIPFT-UHFFFAOYSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7aH-1,3-benzothiazole-2-thione with MolForge

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

Launch Full Analysis

Related Compounds

2,4-Dihydrobenzo[d]thiazole
CID 50923656
1-ethyl-2H-1,3-benzothiazole
CID 57149168
1-prop-2-enyl-2H-1,3-benzothiazole
CID 88222840
1-ethyl-2H-1,3-benzothiazol-2-ylium iodide
CID 88634789
2-methylidene-7aH-1,3-benzothiazole
CID 123807841
2H-1,3-benzothiazole-4-thione
CID 153746536
2H-1,3-benzothiazol-4-imine
CID 158765669
1-ethyl-2H-1,3-benzothiazole;hydroiodide
CID 173398536
Sodium 1,3-benzothiazol-7a-ide-2-thione
CID 170920424

Frequently Asked Questions

What is the IUPAC name of 7aH-1,3-benzothiazole-2-thione?
The IUPAC name of 7aH-1,3-benzothiazole-2-thione (CID 170920425) is 7aH-1,3-benzothiazole-2-thione.
What is the SMILES notation for 7aH-1,3-benzothiazole-2-thione?
The canonical SMILES for 7aH-1,3-benzothiazole-2-thione is S=C1N=C2C=CC=CC2S1.
What is the InChIKey of 7aH-1,3-benzothiazole-2-thione?
The InChIKey is UJOSGFLGPAIPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,6H.
What are the key properties of 7aH-1,3-benzothiazole-2-thione?
7aH-1,3-benzothiazole-2-thione has a molecular weight of 167.26 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7aH-1,3-benzothiazole-2-thione is sourced from PubChem (CID 170920425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).