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

C18H17N3O3S — CID 10618182

IUPAC6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one
SMILESCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C18H17N3O3S/c1-2-19-12-4-6-15-14(10-12)17(22)13-5-3-11(18-20-7-8-21-18)9-16(13)25(15,23)24/h3-6,9-10,19H,2,7-8H2,1H3,(H,20,21)
InChIKeyJHMSIEBAGPHXDZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.85
Rot. Bonds3

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

6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one (PubChem CID 10618182) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one
PubChem CID10618182
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one
SMILESCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C18H17N3O3S/c1-2-19-12-4-6-15-14(10-12)17(22)13-5-3-11(18-20-7-8-21-18)9-16(13)25(15,23)24/h3-6,9-10,19H,2,7-8H2,1H3,(H,20,21)
InChIKeyJHMSIEBAGPHXDZ-UHFFFAOYSA-N
XLogP1.85
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one (CID 10618182) is 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one is CCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one?
The InChIKey is JHMSIEBAGPHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-19-12-4-6-15-14(10-12)17(22)13-5-3-11(18-20-7-8-21-18)9-16(13)25(15,23)24/h3-6,9-10,19H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one?
6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one has a molecular weight of 355.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(ethylamino)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10618182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).