3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione

C14H10N2O2S — CID 29067666

IUPAC3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H10N2O2S/c19-14-15-10-3-1-2-4-11(10)16(14)9-5-6-12-13(7-9)18-8-17-12/h1-7H,8H2,(H,15,19)
InChIKeyFMWSOYDVKHRTOW-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.42
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione

3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione (PubChem CID 29067666) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione
PubChem CID29067666
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H10N2O2S/c19-14-15-10-3-1-2-4-11(10)16(14)9-5-6-12-13(7-9)18-8-17-12/h1-7H,8H2,(H,15,19)
InChIKeyFMWSOYDVKHRTOW-UHFFFAOYSA-N
XLogP3.42
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione (CID 29067666) is 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione?
The InChIKey is FMWSOYDVKHRTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c19-14-15-10-3-1-2-4-11(10)16(14)9-5-6-12-13(7-9)18-8-17-12/h1-7H,8H2,(H,15,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione?
3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione has a molecular weight of 270.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 29067666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).