5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione

C12H15ClN2OS — CID 112741014

IUPAC5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCCOCCn1c(=S)[nH]c2ccc(Cl)c(C)c21
InChIInChI=1S/C12H15ClN2OS/c1-3-16-7-6-15-11-8(2)9(13)4-5-10(11)14-12(15)17/h4-5H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyJKAKGZVRWBFKHX-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.70
Rot. Bonds4

About 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione

5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 112741014) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID112741014
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCCOCCn1c(=S)[nH]c2ccc(Cl)c(C)c21
InChIInChI=1S/C12H15ClN2OS/c1-3-16-7-6-15-11-8(2)9(13)4-5-10(11)14-12(15)17/h4-5H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyJKAKGZVRWBFKHX-UHFFFAOYSA-N
XLogP3.70
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-(2-ethoxyethyl)-4-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

Related Compounds

5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione
CID 130526588
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939553
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
1-(2-ethoxyethyl)pyrrole-2,5-diamine
CID 89286556
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82944297
2-[2-(7-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 112740670

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione (CID 112741014) is 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione is CCOCCn1c(=S)[nH]c2ccc(Cl)c(C)c21.
What is the InChIKey of 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is JKAKGZVRWBFKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-3-16-7-6-15-11-8(2)9(13)4-5-10(11)14-12(15)17/h4-5H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione?
5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 270.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 112741014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).