5-phenyl-6H-1,3,4-thiadiazin-2-amine

• ChemBase ID: 35225
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: N1=C(CSC(=N1)N)c1ccccc1
• Canonical SMILES: NC1=NN=C(CS1)c1ccccc1
• InChI: InChI=1S/C9H9N3S/c10-9-12-11-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: SCQDMIFRQDAQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-6H-1,3,4-thiadiazin-2-amine
• IUPAC Traditional name: 5-phenyl-6H-1,3,4-thiadiazin-2-amine
• Synonyms: 5-Phenyl-6H-1,3,4-thiadiazin-2-amine

Database IDs

• CAS Number: 58954-39-5
• MDL Number: MFCD00524799
• PubChem SID: 160998532
• PubChem CID: 667837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3851808
• LogD (pH = 7.4): 1.3903826
• Log P: 1.3904494
• Molar Refractivity: 55.0708 cm^3
• Polarizability: 20.790155 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%