2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione

C20H19N3O2S — CID 7224549

IUPAC2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc21
InChIInChI=1S/C20H19N3O2S/c1-13(2)11-22-17-10-6-5-9-16(17)21-20(22)26-12-23-18(24)14-7-3-4-8-15(14)19(23)25/h3-10,13H,11-12H2,1-2H3
InChIKeyGMXVGXDKZSLGGI-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.04
Rot. Bonds5

About 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 7224549) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID7224549
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc21
InChIInChI=1S/C20H19N3O2S/c1-13(2)11-22-17-10-6-5-9-16(17)21-20(22)26-12-23-18(24)14-7-3-4-8-15(14)19(23)25/h3-10,13H,11-12H2,1-2H3
InChIKeyGMXVGXDKZSLGGI-UHFFFAOYSA-N
XLogP4.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
1-benzyl-2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 23610017
1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
CID 7224515
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
(2R)-1-(2-methylsulfanylbenzimidazol-1-yl)propan-2-ol
CID 67563513
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate
CID 75394046
(2R)-N-(methylcarbamoyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 7224643
ethyl (4S)-4-methyl-6-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7224590

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione (CID 7224549) is 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione is CC(C)Cn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc21.
What is the InChIKey of 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is GMXVGXDKZSLGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13(2)11-22-17-10-6-5-9-16(17)21-20(22)26-12-23-18(24)14-7-3-4-8-15(14)19(23)25/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?
2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 365.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 7224549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).