6-amino-4-imino-4H-1,3,5-thiadiazine-2-thiol

• ChemBase ID: 86917
• Molecular Formular: C3H4N4S2
• Molecular Mass: 160.22066
• Monoisotopic Mass: 159.98773815
• SMILES: n1c(sc(nc1=N)N)S
• Canonical SMILES: Nc1sc(S)nc(=N)n1
• InChI: InChI=1S/C3H4N4S2/c4-1-6-2(5)9-3(8)7-1/h(H4,4,5,6,7,8)
• InChIKey: WNRBYKQZZRSEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-imino-4H-1,3,5-thiadiazine-2-thiol
• IUPAC Traditional name: 6-amino-4-imino-1,3,5-thiadiazine-2-thiol
• Synonyms: 6-amino-4-imino-4H-1,3,5-thiadiazine-2-thiol

Database IDs

• CAS Number: 6087-35-0
• MDL Number: MFCD00052909
• PubChem SID: 162074033
• PubChem CID: 2747563

CALCULATED PROPERTIES

• Acid pKa: 5.8331347
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.70580214
• LogD (pH = 7.4): -0.20746878
• Log P: 0.7692476
• Molar Refractivity: 50.5212 cm^3
• Polarizability: 15.091478 Å^3
• Polar Surface Area: 74.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true