3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-2,3-dihydrospiro[isoindole-1,9'-xanthene]-2-yl]-1-phenylthiourea

• ChemBase ID: 177507
• Molecular Formular: C33H33N5O2S
• Molecular Mass: 563.71242
• Monoisotopic Mass: 563.23549632
• SMILES: c1(cc2c(cc1C)C1(c3c(O2)cc(c(c3)C)NCC)c2c(cccc2)C(=O)N1NC(=S)Nc1ccccc1)NCC
• Canonical SMILES: CCNc1cc2Oc3cc(NCC)c(cc3C3(c2cc1C)N(NC(=S)Nc1ccccc1)C(=O)c1c3cccc1)C
• InChI: InChI=1S/C33H33N5O2S/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(39)38(33)37-32(41)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H2,36,37,41)
• InChIKey: LHZILEOAOQHFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-2,3-dihydrospiro[isoindole-1,9'-xanthene]-2-yl]-1-phenylthiourea
• IUPAC Traditional name: 3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1-phenylthiourea
• Synonyms: N-[3',6'-Bis(ethylamino)-2',7'-dimethyl-3-oxospiro[1H-isoindole-1,9'-[9H]xanthen]-2(3H)-yl]-N'-phenylthiourea; Rhodamine-6G N-Phenyl-thiosemicarbazide

Database IDs

• CAS Number: 885481-03-8
• PubChem SID: 164233417
• PubChem CID: 71752065

CALCULATED PROPERTIES

• Acid pKa: 7.996266
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 6.609575
• LogD (pH = 7.4): 6.559282
• Log P: 6.652447
• Molar Refractivity: 175.1639 cm^3
• Polarizability: 63.78143 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - R318620

Rhodamine-6G N-Phenyl-thiosemicarbazide is a selective fluorescent sensor based on Rhodamine for imaging mercury in living cells.

REFERENCES

• Guo, K. et al.: Zhong. Keji Lun. Zaix., 4, 441 (2009)