2-phenyl-4H-1,4-benzothiazine-3-thione

C14H11NS2 — CID 3004999

IUPAC2-phenyl-4H-1,4-benzothiazine-3-thione
SMILESS=C1Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C14H11NS2/c16-14-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)15-14/h1-9,13H,(H,15,16)
InChIKeyOIBQUGLWNLRKKW-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.27
Rot. Bonds1

About 2-phenyl-4H-1,4-benzothiazine-3-thione

2-phenyl-4H-1,4-benzothiazine-3-thione (PubChem CID 3004999) has the molecular formula C14H11NS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-phenyl-4H-1,4-benzothiazine-3-thione.

Molecular Properties

Compound Name2-phenyl-4H-1,4-benzothiazine-3-thione
PubChem CID3004999
Molecular FormulaC14H11NS2
Molecular Weight257.38 g/mol
Exact Mass257.03
IUPAC Name2-phenyl-4H-1,4-benzothiazine-3-thione
SMILESS=C1Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C14H11NS2/c16-14-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)15-14/h1-9,13H,(H,15,16)
InChIKeyOIBQUGLWNLRKKW-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenyl-4H-1,4-benzothiazine-3-thione 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 2-phenyl-4H-1,4-benzothiazine-3-thione?
The IUPAC name of 2-phenyl-4H-1,4-benzothiazine-3-thione (CID 3004999) is 2-phenyl-4H-1,4-benzothiazine-3-thione.
What is the SMILES notation for 2-phenyl-4H-1,4-benzothiazine-3-thione?
The canonical SMILES for 2-phenyl-4H-1,4-benzothiazine-3-thione is S=C1Nc2ccccc2SC1c1ccccc1.
What is the InChIKey of 2-phenyl-4H-1,4-benzothiazine-3-thione?
The InChIKey is OIBQUGLWNLRKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS2/c16-14-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)15-14/h1-9,13H,(H,15,16).
What are the key properties of 2-phenyl-4H-1,4-benzothiazine-3-thione?
2-phenyl-4H-1,4-benzothiazine-3-thione has a molecular weight of 257.38 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4H-1,4-benzothiazine-3-thione is sourced from PubChem (CID 3004999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).