(2-isothiocyanatopropan-2-yl)(phenyl)diazene

• ChemBase ID: 81297
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: N(=C=S)C(/N=N/c1ccccc1)(C)C
• Canonical SMILES: S=C=NC(/N=N/c1ccccc1)(C)C
• InChI: InChI=1S/C10H11N3S/c1-10(2,11-8-14)13-12-9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: RSHZQNAVEYPOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isothiocyanatopropan-2-yl)(phenyl)diazene
• IUPAC Traditional name: (2-isothiocyanatopropan-2-yl)(phenyl)diazene
• Synonyms: 1-methyl-1-(2-phenyldiaz-1-enyl)ethyl isothiocyanate

Database IDs

• MDL Number: MFCD00121084
• PubChem SID: 162068416
• PubChem CID: 2777167

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.773113
• LogD (pH = 7.4): 3.773113
• Log P: 3.773113
• Molar Refractivity: 62.6189 cm^3
• Polarizability: 23.247412 Å^3
• Polar Surface Area: 37.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true