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

C15H12N2O2S — CID 62907167

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O2S/c20-15-16-11-3-1-2-4-12(11)17(15)8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H,16,20)
InChIKeyDLYCCJLTUAYLIP-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.48
Rot. Bonds2

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

3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 62907167) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID62907167
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O2S/c20-15-16-11-3-1-2-4-12(11)17(15)8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H,16,20)
InChIKeyDLYCCJLTUAYLIP-UHFFFAOYSA-N
XLogP3.48
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione
CID 29067666
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione
CID 31196467
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
1,3-benzodioxol-5-ylmethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 2165207
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione (CID 62907167) is 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is DLYCCJLTUAYLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c20-15-16-11-3-1-2-4-12(11)17(15)8-10-5-6-13-14(7-10)19-9-18-13/h1-7H,8-9H2,(H,16,20).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione?
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 284.34 g/mol, XLogP of 3.48, 2 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-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62907167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).