3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

C13H16N2S2 — CID 80724548

IUPAC3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3ccccc32)CCCS1
InChIInChI=1S/C13H16N2S2/c1-13(7-4-8-17-13)9-15-11-6-3-2-5-10(11)14-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,14,16)
InChIKeyHGYKFFQIXLHMDB-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.98
Rot. Bonds2

About 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 80724548) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID80724548
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3ccccc32)CCCS1
InChIInChI=1S/C13H16N2S2/c1-13(7-4-8-17-13)9-15-11-6-3-2-5-10(11)14-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,14,16)
InChIKeyHGYKFFQIXLHMDB-UHFFFAOYSA-N
XLogP3.98
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-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-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (CID 80724548) is 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is CC1(Cn2c(=S)[nH]c3ccccc32)CCCS1.
What is the InChIKey of 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HGYKFFQIXLHMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-13(7-4-8-17-13)9-15-11-6-3-2-5-10(11)14-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,14,16).
What are the key properties of 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 264.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 80724548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).