(1-amino-2,2-dichloroethylidene)urea

• ChemBase ID: 81300
• Molecular Formular: C3H5Cl2N3O
• Molecular Mass: 169.9973
• Monoisotopic Mass: 168.98096716
• SMILES: N(=C(\C(Cl)Cl)/N)/C(=O)N
• Canonical SMILES: ClC(/C(=N/C(=O)N)/N)Cl
• InChI: InChI=1S/C3H5Cl2N3O/c4-1(5)2(6)8-3(7)9/h1H,(H4,6,7,8,9)
• InChIKey: OYIRAODLRHJTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2,2-dichloroethylidene)urea
• IUPAC Traditional name: 1-amino-2,2-dichloroethylideneurea
• Synonyms: N-(1-amino-2,2-dichloroethylidene)urea

Database IDs

• MDL Number: MFCD00052819
• PubChem SID: 162068419
• PubChem CID: 9582149

CALCULATED PROPERTIES

• Acid pKa: 11.04832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47600487
• LogD (pH = 7.4): -0.4758857
• Log P: -0.47597238
• Molar Refractivity: 34.6635 cm^3
• Polarizability: 13.297368 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true