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

C13H15ClN2S2 — CID 115470202

IUPAC5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3ccc(Cl)cc32)CCCS1
InChIInChI=1S/C13H15ClN2S2/c1-13(5-2-6-18-13)8-16-11-7-9(14)3-4-10(11)15-12(16)17/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyCLNGGZOLIQYMIA-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.64
Rot. Bonds2

About 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115470202) has the molecular formula C13H15ClN2S2 and a molecular weight of 298.86 g/mol. Its IUPAC name is 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID115470202
Molecular FormulaC13H15ClN2S2
Molecular Weight298.86 g/mol
Exact Mass298.04
IUPAC Name5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCC1(Cn2c(=S)[nH]c3ccc(Cl)cc32)CCCS1
InChIInChI=1S/C13H15ClN2S2/c1-13(5-2-6-18-13)8-16-11-7-9(14)3-4-10(11)15-12(16)17/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyCLNGGZOLIQYMIA-UHFFFAOYSA-N
XLogP4.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 80724548
6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 80725028
5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 83003033
5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113680
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 80523987
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 80724298
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
5-chloro-3-(2-methylbutyl)-1H-benzimidazole-2-thione
CID 115470074
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (CID 115470202) is 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is CC1(Cn2c(=S)[nH]c3ccc(Cl)cc32)CCCS1.
What is the InChIKey of 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is CLNGGZOLIQYMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S2/c1-13(5-2-6-18-13)8-16-11-7-9(14)3-4-10(11)15-12(16)17/h3-4,7H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 298.86 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).