diethyl(2-isothiocyanatoethyl)amine

• ChemBase ID: 121589
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: C(=S)=NCCN(CC)CC
• Canonical SMILES: S=C=NCCN(CC)CC
• InChI: InChI=1S/C7H14N2S/c1-3-9(4-2)6-5-8-7-10/h3-6H2,1-2H3
• InChIKey: LASJRIHCUCYPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(2-isothiocyanatoethyl)amine
• IUPAC Traditional name: diethyl(2-isothiocyanatoethyl)amine
• Synonyms: N,N-diethyl-2-isothiocyanatoethanamine

Database IDs

• PubChem SID: 162215942
• PubChem CID: 2772281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2116191
• LogD (pH = 7.4): 0.4985891
• Log P: 1.8019105
• Molar Refractivity: 48.8454 cm^3
• Polarizability: 19.047157 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true