N-(diaminomethylidene)ethan(15N)amide

• ChemBase ID: 169813
• Molecular Formular: C3H7N3O
• Molecular Mass: 104.08740669
• Monoisotopic Mass: 104.05001654
• SMILES: [15NH2]C(=[15N]C(=O)C)[15NH2]
• Canonical SMILES: [15NH2]C(=[15N]C(=O)C)[15NH2]
• InChI: InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7)/i4+1,5+1,6+1
• InChIKey: NGGXACLSAZXJGM-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diaminomethylidene)ethan(^1^5N)amide
• IUPAC Traditional name: N-(diaminomethylidene)ethan(^1^5N)amide
• Synonyms: N-(Aminoiminomethyl)urea-15N4; Amidinourea-15N4 Sulfate; Carbamylguanidine-15N4 Sulfate; Dicyanodiamidine-15N4 Sulfate; Diuretamidine-15N4 Sulfate; Guanyl Urea-15N4

Database IDs

• CAS Number: 1185070-88-5
• PubChem SID: 162263945
• PubChem CID: 71317179

CALCULATED PROPERTIES

• Acid pKa: 18.310833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7069031
• LogD (pH = 7.4): -1.7004174
• Log P: -1.7003341
• Molar Refractivity: 24.8098 cm^3
• Polarizability: 9.401686 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Paste

DETAILS

Toronto Research Chemicals - G844502

Labelled Guanylurea. 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)