1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one

C25H23N3O2S — CID 123903840

IUPAC1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one
SMILESCCC(Oc1cccc2sc3ccccc3c(=O)c12)c1cccc2[nH]c(CCN)nc12
InChIInChI=1S/C25H23N3O2S/c1-2-18(15-8-5-9-17-24(15)28-22(27-17)13-14-26)30-19-10-6-12-21-23(19)25(29)16-7-3-4-11-20(16)31-21/h3-12,18H,2,13-14,26H2,1H3,(H,27,28)
InChIKeyGEIHJWCAQFMKHA-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.32
Rot. Bonds6

About 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one

1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one (PubChem CID 123903840) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one.

Molecular Properties

Compound Name1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one
PubChem CID123903840
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one
SMILESCCC(Oc1cccc2sc3ccccc3c(=O)c12)c1cccc2[nH]c(CCN)nc12
InChIInChI=1S/C25H23N3O2S/c1-2-18(15-8-5-9-17-24(15)28-22(27-17)13-14-26)30-19-10-6-12-21-23(19)25(29)16-7-3-4-11-20(16)31-21/h3-12,18H,2,13-14,26H2,1H3,(H,27,28)
InChIKeyGEIHJWCAQFMKHA-UHFFFAOYSA-N
XLogP5.32
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one?
The IUPAC name of 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one (CID 123903840) is 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one.
What is the SMILES notation for 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one?
The canonical SMILES for 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one is CCC(Oc1cccc2sc3ccccc3c(=O)c12)c1cccc2[nH]c(CCN)nc12.
What is the InChIKey of 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one?
The InChIKey is GEIHJWCAQFMKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-18(15-8-5-9-17-24(15)28-22(27-17)13-14-26)30-19-10-6-12-21-23(19)25(29)16-7-3-4-11-20(16)31-21/h3-12,18H,2,13-14,26H2,1H3,(H,27,28).
What are the key properties of 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one?
1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one has a molecular weight of 429.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one is sourced from PubChem (CID 123903840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).