3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione

C12H13N3S2 — CID 16642156

IUPAC3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione
SMILESCSCCC1NC(=S)n2c1nc1ccccc12
InChIInChI=1S/C12H13N3S2/c1-17-7-6-9-11-13-8-4-2-3-5-10(8)15(11)12(16)14-9/h2-5,9H,6-7H2,1H3,(H,14,16)
InChIKeyPKRMUVVMFYWNLT-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.57
Rot. Bonds3

About 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione

3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione (PubChem CID 16642156) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione
PubChem CID16642156
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione
SMILESCSCCC1NC(=S)n2c1nc1ccccc12
InChIInChI=1S/C12H13N3S2/c1-17-7-6-9-11-13-8-4-2-3-5-10(8)15(11)12(16)14-9/h2-5,9H,6-7H2,1H3,(H,14,16)
InChIKeyPKRMUVVMFYWNLT-UHFFFAOYSA-N
XLogP2.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione 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-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione?
The IUPAC name of 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione (CID 16642156) is 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione.
What is the SMILES notation for 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione?
The canonical SMILES for 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione is CSCCC1NC(=S)n2c1nc1ccccc12.
What is the InChIKey of 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione?
The InChIKey is PKRMUVVMFYWNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-17-7-6-9-11-13-8-4-2-3-5-10(8)15(11)12(16)14-9/h2-5,9H,6-7H2,1H3,(H,14,16).
What are the key properties of 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione?
3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione has a molecular weight of 263.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)-2,3-dihydroimidazo[1,5-a]benzimidazole-1-thione is sourced from PubChem (CID 16642156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).