3-butyl-1-{2,7-di-tert-butyl-5-[(butylcarbamothioyl)amino]-9,9-dimethyl-9H-xanthen-4-yl}thiourea

• ChemBase ID: 157839
• Molecular Formular: C33H50N4OS2
• Molecular Mass: 582.9063
• Monoisotopic Mass: 582.34260424
• SMILES: CCCCNC(=S)Nc1cc(cc2c1Oc1c(cc(cc1NC(=S)NCCCC)C(C)(C)C)C2(C)C)C(C)(C)C
• Canonical SMILES: CCCCNC(=S)Nc1cc(cc2c1Oc1c(NC(=S)NCCCC)cc(cc1C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H50N4OS2/c1-11-13-15-34-29(39)36-25-19-21(31(3,4)5)17-23-27(25)38-28-24(33(23,9)10)18-22(32(6,7)8)20-26(28)37-30(40)35-16-14-12-2/h17-20H,11-16H2,1-10H3,(H2,34,36,39)(H2,35,37,40)
• InChIKey: GYGZJHGSLBVTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-{2,7-di-tert-butyl-5-[(butylcarbamothioyl)amino]-9,9-dimethyl-9H-xanthen-4-yl}thiourea
• IUPAC Traditional name: 3-butyl-1-{2,7-di-tert-butyl-5-[(butylcarbamothioyl)amino]-9,9-dimethylxanthen-4-yl}thiourea
• Synonyms: 4,5-Bis-[N′-(butyl)thioureido]-2,7-di-tert-butyl-9,9-dimethylxanthene; Chloride ionophore IV; 4,5-双-[N′-(丁基)硫脲基]-2,7-二叔丁基-9,9-二甲基氧杂蒽; 氯离子载体 IV

Database IDs

• CAS Number: 187404-67-7
• MDL Number: MFCD06201021
• PubChem SID: 24889638; 162251975
• PubChem CID: 16218761

CALCULATED PROPERTIES

• Acid pKa: 8.893256
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 9.952312
• LogD (pH = 7.4): 9.939338
• Log P: 9.952479
• Molar Refractivity: 193.4297 cm^3
• Polarizability: 69.842155 Å^3
• Polar Surface Area: 57.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

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): C33H50N4OS2

DETAILS

Sigma Aldrich - 92332

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