(3-isothiocyanatopropyl)dimethylamine

• ChemBase ID: 35212
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: C(=S)=NCCCN(C)C
• Canonical SMILES: S=C=NCCCN(C)C
• InChI: InChI=1S/C6H12N2S/c1-8(2)5-3-4-7-6-9/h3-5H2,1-2H3
• InChIKey: LDXHWJITNCSIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-isothiocyanatopropyl)dimethylamine
• IUPAC Traditional name: (3-isothiocyanatopropyl)dimethylamine
• Synonyms: N-(3-Isothiocyanatopropyl)-N,N-dimethylamine

Database IDs

• CAS Number: 27421-70-1
• MDL Number: MFCD00041132
• PubChem SID: 160998519
• PubChem CID: 141351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2504616
• LogD (pH = 7.4): -1.0097938
• Log P: 1.1482543
• Molar Refractivity: 44.2136 cm^3
• Polarizability: 17.200945 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.435

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%