3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde

C12H12N2OS — CID 135352790

IUPAC3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2[nH]c(=S)n(C3CCC3)c2c1
InChIInChI=1S/C12H12N2OS/c15-7-8-4-5-10-11(6-8)14(12(16)13-10)9-2-1-3-9/h4-7,9H,1-3H2,(H,13,16)
InChIKeyZPTTWYNZAIZMRX-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.24
Rot. Bonds2

About 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde

3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde (PubChem CID 135352790) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde
PubChem CID135352790
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2[nH]c(=S)n(C3CCC3)c2c1
InChIInChI=1S/C12H12N2OS/c15-7-8-4-5-10-11(6-8)14(12(16)13-10)9-2-1-3-9/h4-7,9H,1-3H2,(H,13,16)
InChIKeyZPTTWYNZAIZMRX-UHFFFAOYSA-N
XLogP3.24
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde?
The IUPAC name of 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde (CID 135352790) is 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde is O=Cc1ccc2[nH]c(=S)n(C3CCC3)c2c1.
What is the InChIKey of 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde?
The InChIKey is ZPTTWYNZAIZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c15-7-8-4-5-10-11(6-8)14(12(16)13-10)9-2-1-3-9/h4-7,9H,1-3H2,(H,13,16).
What are the key properties of 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde?
3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde has a molecular weight of 232.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-sulfanylidene-1H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 135352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).