5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione

C13H15ClN2OS — CID 113316108

IUPAC5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1CC1CCOCC1
InChIInChI=1S/C13H15ClN2OS/c14-10-1-2-11-12(7-10)16(13(18)15-11)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,18)
InChIKeyKGMCGMWTARUOAU-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.78
Rot. Bonds2

About 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione

5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 113316108) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID113316108
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1CC1CCOCC1
InChIInChI=1S/C13H15ClN2OS/c14-10-1-2-11-12(7-10)16(13(18)15-11)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,18)
InChIKeyKGMCGMWTARUOAU-UHFFFAOYSA-N
XLogP3.78
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-(oxan-4-ylmethyl)-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 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione (CID 113316108) is 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1CC1CCOCC1.
What is the InChIKey of 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is KGMCGMWTARUOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-10-1-2-11-12(7-10)16(13(18)15-11)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,18).
What are the key properties of 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione?
5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 282.80 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113316108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).