4-[4-(dimethylamino)benzenecarbothioyl]-N,N-dimethylaniline

• ChemBase ID: 75246
• Molecular Formular: C17H20N2S
• Molecular Mass: 284.4191
• Monoisotopic Mass: 284.13471965
• SMILES: N(c1ccc(cc1)C(=S)c1ccc(cc1)N(C)C)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(=S)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C17H20N2S/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
• InChIKey: KFUJUTFTRXYQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)benzenecarbothioyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[4-(dimethylamino)benzenecarbothioyl]-N,N-dimethylaniline
• Synonyms: 4,4'-Bis(dimethylamino)thiobenzophenone; 4,4′-Bis(dimethylamino)thiobenzophenone; THIO MICHLER'S KETONE; 4,4′-双(二甲氨基)硫代二苯甲酮

Database IDs

• CAS Number: 1226-46-6
• EC Number: 214-962-6
• MDL Number: MFCD00040477
• PubChem SID: 24873817; 162040164
• PubChem CID: 71045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.506498
• LogD (pH = 7.4): 4.538145
• Log P: 4.538556
• Molar Refractivity: 93.4816 cm^3
• Polarizability: 34.908535 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [(CH3)2NC6H4]2CS

DETAILS

MP Biomedicals - 05207392

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 515388

Packaging
5 g in glass bottle