N,N-bis(2-methylpropyl)({[2-({[bis(2-methylpropyl)carbamothioyl]sulfanyl}methyl)phenyl]methyl}sulfanyl)carbothioamide

• ChemBase ID: 158466
• Molecular Formular: C26H44N2S4
• Molecular Mass: 512.90096
• Monoisotopic Mass: 512.23873342
• SMILES: CC(C)CN(CC(C)C)C(=S)SCc1ccccc1CSC(=S)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=S)SCc1ccccc1CSC(=S)N(CC(C)C)CC(C)C)CC(C)C)C
• InChI: InChI=1S/C26H44N2S4/c1-19(2)13-27(14-20(3)4)25(29)31-17-23-11-9-10-12-24(23)18-32-26(30)28(15-21(5)6)16-22(7)8/h9-12,19-22H,13-18H2,1-8H3
• InChIKey: JOEGUDLMKJATMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-methylpropyl)({[2-({[bis(2-methylpropyl)carbamothioyl]sulfanyl}methyl)phenyl]methyl}sulfanyl)carbothioamide
• IUPAC Traditional name: N,N-bis(2-methylpropyl)({[2-({[bis(2-methylpropyl)carbamothioyl]sulfanyl}methyl)phenyl]methyl}sulfanyl)carbothioamide
• Synonyms: o-XBDiBDTC; o-Xylylenebis(N,N-diisobutyldithiocarbamate); Copper(II) ionophore I; 邻亚二甲苯基二(N,N-二异丁基二硫代氨基甲酸酯); 铜 (II) 离子载体 I

Database IDs

• CAS Number: 125769-67-7
• MDL Number: MFCD00214160
• PubChem SID: 24882081; 162252602
• PubChem CID: 5167277

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.607065
• LogD (pH = 7.4): 9.607065
• Log P: 9.607065
• Molar Refractivity: 158.5814 cm^3
• Polarizability: 62.593582 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-92 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C26H44N2S4

DETAILS

Sigma Aldrich - 61193

General description
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Other Notes
Neutral ionophore for Cu2+-selective polymer membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH