butyl[diamino(sulfanylidene)-λ5-phosphanyl]amine

• ChemBase ID: 92685
• Molecular Formular: C4H14N3PS
• Molecular Mass: 167.212821
• Monoisotopic Mass: 167.06460509
• SMILES: P(=S)(N)(NCCCC)N
• Canonical SMILES: CCCCNP(=S)(N)N
• InChI: InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)
• InChIKey: HEPPIYNOUFWEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[diamino(sulfanylidene)-λ^5-phosphanyl]amine; butyl[diamino(sulfanylidene)-$l^{5}-phosphanyl]amine
• IUPAC Traditional name: butyl[diamino(sulfanylidene)-λ^5-phosphanyl]amine; butyl[diamino(sulfanylidene)-$l^{5}-phosphanyl]amine
• Synonyms: N-Butyl-phosphorothioic Triamide; N-Butylthiophosphoric Triamide; NBPT; N-(n-Butyl)thiophosphoric Triamide; N-(n-Butyl)thiophosphoramide

Database IDs

• CAS Number: 94317-64-3
• MDL Number: MFCD00269941
• PubChem SID: 162079383
• PubChem CID: 93502

CALCULATED PROPERTIES

• Acid pKa: 18.32023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30728725
• LogD (pH = 7.4): -0.307287
• Log P: -0.307287
• Molar Refractivity: 46.0193 cm^3
• Polarizability: 19.330505 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 54°C; 54-56°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Stench

DETAILS

Toronto Research Chemicals - B694000

A urease inhibitor.

REFERENCES

• Zaman, M., et al.: Soil Biol. Biochem., 41, 1270 (2009)
• Giovannini, C., et al.: J. Agric. Food Chem., 57, 4883 (2009)