N,N-dimethyl(benzylsulfanyl)carbothioamide

• ChemBase ID: 145712
• Molecular Formular: C10H13NS2
• Molecular Mass: 211.34692
• Monoisotopic Mass: 211.04894142
• SMILES: CN(C)C(=S)SCc1ccccc1
• Canonical SMILES: CN(C(=S)SCc1ccccc1)C
• InChI: InChI=1S/C10H13NS2/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: HLZBIKHKXIJIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl(benzylsulfanyl)carbothioamide
• IUPAC Traditional name: N,N-dimethylbenzylsulfanylcarbothioamide
• Synonyms: Benzyl-N,N-dimethyldithiocarbamate; 苯甲基-N,N-二甲基二硫代氨基甲酸

Database IDs

• CAS Number: 7250-18-2
• EC Number: 230-659-1
• MDL Number: MFCD00134334
• PubChem SID: 162239915; 24862902
• PubChem CID: 81664

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3015492
• LogD (pH = 7.4): 3.3015492
• Log P: 3.3015492
• Molar Refractivity: 64.8313 cm^3
• Polarizability: 25.407104 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)2NCS2CH2C6H5

DETAILS

Sigma Aldrich - 368229

Packaging
50, 250 g in glass bottle