diamino-1λ6,2,5-thiadiazole-1,1-dione

• ChemBase ID: 277085
• Molecular Formular: C2H4N4O2S
• Molecular Mass: 148.14376
• Monoisotopic Mass: 148.00549639
• SMILES: S1(=O)(=O)N=C(C(=N1)N)N
• Canonical SMILES: NC1=NS(=O)(=O)N=C1N
• InChI: InChI=1S/C2H4N4O2S/c3-1-2(4)6-9(7,8)5-1/h(H2,3,5)(H2,4,6)
• InChIKey: AGTBVIJJZHVPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diamino-1λ^6,2,5-thiadiazole-1,1-dione
• IUPAC Traditional name: diamino-1λ^6,2,5-thiadiazole-1,1-dione
• Synonyms: 3,4-diamino-1$l^{6},2,5-thiadiazole-1,1-dione

Database IDs

• MDL Number: MFCD08436495
• PubChem SID: 164332995
• PubChem CID: 12229465

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5957026
• LogD (pH = 7.4): -2.5956979
• Log P: -2.5956976
• Molar Refractivity: 29.083 cm^3
• Polarizability: 11.85474 Å^3
• Polar Surface Area: 110.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.113

Product Information

• Purity: 95%