2-(4-oxo-1,3-benzothiazin-2-yl)guanidine

C9H8N4OS — CID 2825780

IUPAC2-(4-oxo-1,3-benzothiazin-2-yl)guanidine
SMILESNC(N)=Nc1nc(=O)c2ccccc2s1
InChIInChI=1S/C9H8N4OS/c10-8(11)13-9-12-7(14)5-3-1-2-4-6(5)15-9/h1-4H,(H4,10,11,12,13,14)
InChIKeyYXHIFFNKAYEVEC-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.56
Rot. Bonds1

About 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine

2-(4-oxo-1,3-benzothiazin-2-yl)guanidine (PubChem CID 2825780) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine.

Molecular Properties

Compound Name2-(4-oxo-1,3-benzothiazin-2-yl)guanidine
PubChem CID2825780
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name2-(4-oxo-1,3-benzothiazin-2-yl)guanidine
SMILESNC(N)=Nc1nc(=O)c2ccccc2s1
InChIInChI=1S/C9H8N4OS/c10-8(11)13-9-12-7(14)5-3-1-2-4-6(5)15-9/h1-4H,(H4,10,11,12,13,14)
InChIKeyYXHIFFNKAYEVEC-UHFFFAOYSA-N
XLogP0.56
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine?
The IUPAC name of 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine (CID 2825780) is 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine.
What is the SMILES notation for 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine?
The canonical SMILES for 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine is NC(N)=Nc1nc(=O)c2ccccc2s1.
What is the InChIKey of 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine?
The InChIKey is YXHIFFNKAYEVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c10-8(11)13-9-12-7(14)5-3-1-2-4-6(5)15-9/h1-4H,(H4,10,11,12,13,14).
What are the key properties of 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine?
2-(4-oxo-1,3-benzothiazin-2-yl)guanidine has a molecular weight of 220.26 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,3-benzothiazin-2-yl)guanidine is sourced from PubChem (CID 2825780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).