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

C18H18N4O3S — CID 10642906

IUPAC2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESNCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C18H18N4O3S/c19-5-6-20-12-2-4-15-14(10-12)17(23)13-3-1-11(18-21-7-8-22-18)9-16(13)26(15,24)25/h1-4,9-10,20H,5-8,19H2,(H,21,22)
InChIKeyXCKNQXMOVDHCKO-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.78
Rot. Bonds4

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

2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 10642906) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
PubChem CID10642906
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one
SMILESNCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIInChI=1S/C18H18N4O3S/c19-5-6-20-12-2-4-15-14(10-12)17(23)13-3-1-11(18-21-7-8-22-18)9-16(13)26(15,24)25/h1-4,9-10,20H,5-8,19H2,(H,21,22)
InChIKeyXCKNQXMOVDHCKO-UHFFFAOYSA-N
XLogP0.78
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one (CID 10642906) is 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is NCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O.
What is the InChIKey of 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is XCKNQXMOVDHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c19-5-6-20-12-2-4-15-14(10-12)17(23)13-3-1-11(18-21-7-8-22-18)9-16(13)26(15,24)25/h1-4,9-10,20H,5-8,19H2,(H,21,22).
What are the key properties of 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one?
2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 370.43 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10642906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).