7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione

C15H13ClN2OS — CID 104836210

IUPAC7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
SMILESCCOc1ccccc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H13ClN2OS/c1-2-19-13-9-4-3-7-11(13)18-12-8-5-6-10(16)14(12)17-15(18)20/h3-9H,2H2,1H3,(H,17,20)
InChIKeyDDGPYDGBVQMDND-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.74
Rot. Bonds3

About 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione

7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 104836210) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID104836210
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
SMILESCCOc1ccccc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H13ClN2OS/c1-2-19-13-9-4-3-7-11(13)18-12-8-5-6-10(16)14(12)17-15(18)20/h3-9H,2H2,1H3,(H,17,20)
InChIKeyDDGPYDGBVQMDND-UHFFFAOYSA-N
XLogP4.74
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.74
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

7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione
CID 81337774
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101910
4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372455
6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 19576799
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261
3-(2-ethoxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81337921

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione (CID 104836210) is 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione is CCOc1ccccc1-n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is DDGPYDGBVQMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-2-19-13-9-4-3-7-11(13)18-12-8-5-6-10(16)14(12)17-15(18)20/h3-9H,2H2,1H3,(H,17,20).
What are the key properties of 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione?
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 304.80 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).