3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea

C26H26F5N3O2S — CID 150800282

IUPAC3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea
SMILESCCNC(=S)N(C)C1=C(N2Cc3ccccc3C2=O)c2c(ccc(C(F)(F)C(F)(F)F)c2C)OC1(C)C
InChIInChI=1S/C26H26F5N3O2S/c1-6-32-23(37)33(5)21-20(34-13-15-9-7-8-10-16(15)22(34)35)19-14(2)17(25(27,28)26(29,30)31)11-12-18(19)36-24(21,3)4/h7-12H,6,13H2,1-5H3,(H,32,37)
InChIKeyKFRZIJVGYFVZFG-UHFFFAOYSA-N
MW539.57 g/mol
LogP5.97
Rot. Bonds4

About 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea

3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea (PubChem CID 150800282) has the molecular formula C26H26F5N3O2S and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea
PubChem CID150800282
Molecular FormulaC26H26F5N3O2S
Molecular Weight539.57 g/mol
Exact Mass539.17
IUPAC Name3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea
SMILESCCNC(=S)N(C)C1=C(N2Cc3ccccc3C2=O)c2c(ccc(C(F)(F)C(F)(F)F)c2C)OC1(C)C
InChIInChI=1S/C26H26F5N3O2S/c1-6-32-23(37)33(5)21-20(34-13-15-9-7-8-10-16(15)22(34)35)19-14(2)17(25(27,28)26(29,30)31)11-12-18(19)36-24(21,3)4/h7-12H,6,13H2,1-5H3,(H,32,37)
InChIKeyKFRZIJVGYFVZFG-UHFFFAOYSA-N
XLogP5.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea?
The IUPAC name of 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea (CID 150800282) is 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea.
What is the SMILES notation for 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea?
The canonical SMILES for 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea is CCNC(=S)N(C)C1=C(N2Cc3ccccc3C2=O)c2c(ccc(C(F)(F)C(F)(F)F)c2C)OC1(C)C.
What is the InChIKey of 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea?
The InChIKey is KFRZIJVGYFVZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O2S/c1-6-32-23(37)33(5)21-20(34-13-15-9-7-8-10-16(15)22(34)35)19-14(2)17(25(27,28)26(29,30)31)11-12-18(19)36-24(21,3)4/h7-12H,6,13H2,1-5H3,(H,32,37).
What are the key properties of 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea?
3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea has a molecular weight of 539.57 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea is sourced from PubChem (CID 150800282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).