(diaminomethylidene)urea; sulfuric acid

• ChemBase ID: 169812
• Molecular Formular: C2H8N4O5S
• Molecular Mass: 200.17372
• Monoisotopic Mass: 200.02154038
• SMILES: NC(=NC(=O)N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=NC(=O)N)N
• InChI: InChI=1S/C2H6N4O.H2O4S/c3-1(4)6-2(5)7;1-5(2,3)4/h(H6,3,4,5,6,7);(H2,1,2,3,4)
• InChIKey: SQRSGVMGWSKZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diaminomethylidene)urea; sulfuric acid
• IUPAC Traditional name: diaminomethylideneurea; sulfuric acid
• Synonyms: N-(Aminoiminomethyl)urea Sulfate; Amidinourea Sulfate; Carbamylguanidine Sulfate; Dicyanodiamidine Sulfate; Diuretamidine Sulfate; Guanyl Urea Sulfate

Database IDs

• CAS Number: 591-01-5
• PubChem SID: 162263944
• PubChem CID: 79265

CALCULATED PROPERTIES

• Acid pKa: 13.621483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5137036
• LogD (pH = 7.4): -2.0448017
• Log P: -2.0338795
• Molar Refractivity: 23.4865 cm^3
• Polarizability: 8.76525 Å^3
• Polar Surface Area: 107.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G844500

It is used for detecting and determining Ni and its separation from Co and other metals.

REFERENCES

• Jacob, K.D., et al.: J. Agric. Res., 28, 37 (1924)