N,N-dimethyl-2-phenylethanethioamide

• ChemBase ID: 39945
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: C(=S)(N(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=S)Cc1ccccc1)C
• InChI: InChI=1S/C10H13NS/c1-11(2)10(12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: WLOKDAWGDBJTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-phenylethanethioamide
• IUPAC Traditional name: N,N-dimethyl-2-phenylethanethioamide
• Synonyms: N,N-Dimethyl-2-phenylethanethioamide

Database IDs

• CAS Number: 17709-95-4
• MDL Number: MFCD00051943
• PubChem SID: 161003252
• PubChem CID: 519472

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1412733
• LogD (pH = 7.4): 2.1412733
• Log P: 2.1412733
• Molar Refractivity: 56.9721 cm^3
• Polarizability: 22.333048 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%