N,N-dibenzyl(sodiosulfanyl)carbothioamide

• ChemBase ID: 138709
• Molecular Formular: C15H14NNaS2
• Molecular Mass: 295.39813
• Monoisotopic Mass: 295.04653573
• SMILES: c1ccc(cc1)CN(Cc1ccccc1)C(=S)S[Na]
• Canonical SMILES: [Na]SC(=S)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H15NS2.Na/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,17,18);/q;+1/p-1
• InChIKey: MYCPTMLDBVIIES-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibenzyl(sodiosulfanyl)carbothioamide
• IUPAC Traditional name: N,N-dibenzylsodiosulfanylcarbothioamide
• Synonyms: Dibenzyldithiocarbamic acid sodium salt; Sodium dibenzyldithiocarbamate; Dibenzyldithiocarbamic acid 钠盐; 二苄基二硫代氨基甲酸钠

Database IDs

• CAS Number: 55310-46-8
• EC Number: 259-587-9
• MDL Number: MFCD00066462
• Beilstein Number: 4620553
• PubChem SID: 24862064; 162232960
• PubChem CID: 4676203

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2958
• LogD (pH = 7.4): 3.2958
• Log P: 3.2958
• Molar Refractivity: 83.8456 cm^3
• Polarizability: 34.798717 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C6H5CH2)2NCSSNa

DETAILS

Sigma Aldrich - 359289

Packaging
5, 25 g in glass bottle