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

• ChemBase ID: 158458
• Molecular Formular: C19H38N2S4
• Molecular Mass: 422.77842
• Monoisotopic Mass: 422.19178323
• SMILES: CC(C)CN(CC(C)C)C(=S)SCSC(=S)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=S)SCSC(=S)N(CC(C)C)CC(C)C)CC(C)C)C
• InChI: InChI=1S/C19H38N2S4/c1-14(2)9-20(10-15(3)4)18(22)24-13-25-19(23)21(11-16(5)6)12-17(7)8/h14-17H,9-13H2,1-8H3
• InChIKey: ZHJPGLVVCSNIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-methylpropyl)[({[bis(2-methylpropyl)carbamothioyl]sulfanyl}methyl)sulfanyl]carbothioamide
• IUPAC Traditional name: N,N-bis(2-methylpropyl)[({[bis(2-methylpropyl)carbamothioyl]sulfanyl}methyl)sulfanyl]carbothioamide
• Synonyms: MBDiBDTC; S,S′-Methylenebis(N,N-diisobutyldithiocarbamate; Lead ionophore II; S,S′-亚甲基双(N,N-二异丁基二硫代氨基甲酸酯); 铅离子载体 II

Database IDs

• CAS Number: 90276-58-7
• MDL Number: MFCD00214171
• Beilstein Number: 4814166
• PubChem SID: 162252594; 24848861
• PubChem CID: 4184937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.708975
• LogD (pH = 7.4): 7.708975
• Log P: 7.708975
• Molar Refractivity: 128.5399 cm^3
• Polarizability: 51.121296 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 70-71 °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): C19H38N2S4

DETAILS

Sigma Aldrich - 15336

General description
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Other Notes
Lead ionophore employed in ion-selective polymer membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH