4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione

C14H14N2S2 — CID 115551591

IUPAC4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCc3cccs3)c12
InChIInChI=1S/C14H14N2S2/c1-10-4-2-6-12-13(10)16(14(17)15-12)8-7-11-5-3-9-18-11/h2-6,9H,7-8H2,1H3,(H,15,17)
InChIKeyKPXJVILMEADMEB-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.31
Rot. Bonds3

About 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione

4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 115551591) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
PubChem CID115551591
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC Name4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCc3cccs3)c12
InChIInChI=1S/C14H14N2S2/c1-10-4-2-6-12-13(10)16(14(17)15-12)8-7-11-5-3-9-18-11/h2-6,9H,7-8H2,1H3,(H,15,17)
InChIKeyKPXJVILMEADMEB-UHFFFAOYSA-N
XLogP4.31
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.31
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

4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419436
4-methyl-3-(thiophen-2-ylmethyl)-1H-benzimidazol-2-one
CID 117209326
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
CID 115551687
5-methyl-3-(2-thiophen-2-ylethyl)-1H-imidazole-2-thione
CID 81335373
4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551704
2-(chloromethyl)-7-methyl-1-(2-thiophen-2-ylethyl)benzimidazole
CID 115552755
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551790
4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 115551850
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551894

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione (CID 115551591) is 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CCc3cccs3)c12.
What is the InChIKey of 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is KPXJVILMEADMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c1-10-4-2-6-12-13(10)16(14(17)15-12)8-7-11-5-3-9-18-11/h2-6,9H,7-8H2,1H3,(H,15,17).
What are the key properties of 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 274.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).