bis((diaminomethylidene)urea); sulfuric acid

• ChemBase ID: 110883
• Molecular Formular: C4H14N8O6S
• Molecular Mass: 302.26896
• Monoisotopic Mass: 302.07570121
• SMILES: OS(=O)(=O)O.NC(=NC(=O)N)N.NC(=NC(=O)N)N
• Canonical SMILES: OS(=O)(=O)O.NC(=NC(=O)N)N.NC(=NC(=O)N)N
• InChI: InChI=1S/2C2H6N4O.H2O4S/c2*3-1(4)6-2(5)7;1-5(2,3)4/h2*(H6,3,4,5,6,7);(H2,1,2,3,4)
• InChIKey: IATXFPUBPMZBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((diaminomethylidene)urea); sulfuric acid
• IUPAC Traditional name: bis(diaminomethylideneurea); sulfuric acid
• Synonyms: α-METHYL-m-TRIFLUOROMETHYLBENZYL BROMIDE

Database IDs

• CAS Number: 591-01-5
• EC Number: 209-697-8
• PubChem SID: 162096995
• PubChem CID: 11555

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

MP Biomedicals - 05216800

MP Biomedicals Rare Chemical collection