2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one

C20H20N2O3S — CID 10499266

IUPAC2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C20H20N2O3S/c1-20(2,3)13-5-7-16-15(11-13)18(23)14-6-4-12(19-21-8-9-22-19)10-17(14)26(16,24)25/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
InChIKeyDGHNFIBCAGFIJL-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.71
Rot. Bonds1

About 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one

2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10499266) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10499266
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C20H20N2O3S/c1-20(2,3)13-5-7-16-15(11-13)18(23)14-6-4-12(19-21-8-9-22-19)10-17(14)26(16,24)25/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
InChIKeyDGHNFIBCAGFIJL-UHFFFAOYSA-N
XLogP2.71
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10499266) is 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is CC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O.
What is the InChIKey of 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is DGHNFIBCAGFIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-20(2,3)13-5-7-16-15(11-13)18(23)14-6-4-12(19-21-8-9-22-19)10-17(14)26(16,24)25/h4-7,10-11H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 368.46 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).