1-{2-[bis({2-[(octylcarbamothioyl)amino]ethyl})amino]ethyl}-3-octylthiourea

• ChemBase ID: 156978
• Molecular Formular: C33H69N7S3
• Molecular Mass: 660.14286
• Monoisotopic Mass: 659.47765824
• SMILES: CCCCCCCCNC(=S)NCCN(CCNC(=S)NCCCCCCCC)CCNC(=S)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=S)NCCN(CCNC(=S)NCCCCCCCC)CCNC(=S)NCCCCCCCC
• InChI: InChI=1S/C33H69N7S3/c1-4-7-10-13-16-19-22-34-31(41)37-25-28-40(29-26-38-32(42)35-23-20-17-14-11-8-5-2)30-27-39-33(43)36-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H2,34,37,41)(H2,35,38,42)(H2,36,39,43)
• InChIKey: BWPLCPVNAXASDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[bis({2-[(octylcarbamothioyl)amino]ethyl})amino]ethyl}-3-octylthiourea
• IUPAC Traditional name: 1-{2-[bis({2-[(octylcarbamothioyl)amino]ethyl})amino]ethyl}-3-octylthiourea
• Synonyms: N-Octyl-5-[2-[[(octylamino)thioxomethyl]amino]ethyl]-9-thioxo-2,5,8,10-tetraazaoctadecanethioamide; Salicylate ionophore II; N-辛基-5-[2-[[(辛胺基)硫代甲基]胺基]乙基]-9-硫代-2,5,8,10-四氮杂十八烷硫代酰胺; 水杨酸盐离子载体 II

Database IDs

• CAS Number: 1005344-82-0
• MDL Number: MFCD16652517
• PubChem SID: 162251115
• PubChem CID: 71312378

CALCULATED PROPERTIES

• Acid pKa: -4.4395185
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 7.4108086
• LogD (pH = 7.4): 8.761978
• Log P: 8.902279
• Molar Refractivity: 203.6946 cm^3
• Polarizability: 80.23972 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C33H69N7S3

DETAILS

Sigma Aldrich - 68813

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH