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

• ChemBase ID: 60800
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: n1c(sc2c(c1=O)cccc2)NC(=N)N
• Canonical SMILES: NC(=N)Nc1nc(=O)c2c(s1)cccc2
• InChI: 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)
• InChIKey: YXHIFFNKAYEVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxo-4H-1,3-benzothiazin-2-yl)guanidine
• IUPAC Traditional name: 1-(4-oxo-1,3-benzothiazin-2-yl)guanidine
• Synonyms: N-(4-Oxo-4H-1,3-benzothiazin-2-yl)guanidine

Database IDs

• MDL Number: MFCD07181148
• PubChem SID: 162026541
• PubChem CID: 2825780

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3530432
• LogD (pH = 7.4): -0.24803764
• Log P: 0.9876018
• Molar Refractivity: 69.1826 cm^3
• Polarizability: 21.979902 Å^3
• Polar Surface Area: 91.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false