6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione

C12H13BrN2OS — CID 43659817

IUPAC6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CC1CCCO1
InChIInChI=1S/C12H13BrN2OS/c13-8-3-4-11-10(6-8)14-12(17)15(11)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,17)
InChIKeyKRVHCQPOBRYDGR-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.64
Rot. Bonds2

About 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione

6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 43659817) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID43659817
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CC1CCCO1
InChIInChI=1S/C12H13BrN2OS/c13-8-3-4-11-10(6-8)14-12(17)15(11)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,17)
InChIKeyKRVHCQPOBRYDGR-UHFFFAOYSA-N
XLogP3.64
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(oxolan-2-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

Related Compounds

6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 110491161
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62992183
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
CID 114105996
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856886
6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43660089
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040121
5-bromo-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 65347038

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione (CID 43659817) is 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1CC1CCCO1.
What is the InChIKey of 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is KRVHCQPOBRYDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-8-3-4-11-10(6-8)14-12(17)15(11)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,17).
What are the key properties of 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 313.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).