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

C14H14N2S2 — CID 115551704

IUPAC4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C(C)c3cccs3)c12
InChIInChI=1S/C14H14N2S2/c1-9-5-3-6-11-13(9)16(14(17)15-11)10(2)12-7-4-8-18-12/h3-8,10H,1-2H3,(H,15,17)
InChIKeyCHQJBKAVXIWEEV-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.68
Rot. Bonds2

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

4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 115551704) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
PubChem CID115551704
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC Name4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C(C)c3cccs3)c12
InChIInChI=1S/C14H14N2S2/c1-9-5-3-6-11-13(9)16(14(17)15-11)10(2)12-7-4-8-18-12/h3-8,10H,1-2H3,(H,15,17)
InChIKeyCHQJBKAVXIWEEV-UHFFFAOYSA-N
XLogP4.68
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione (CID 115551704) is 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(C(C)c3cccs3)c12.
What is the InChIKey of 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is CHQJBKAVXIWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c1-9-5-3-6-11-13(9)16(14(17)15-11)10(2)12-7-4-8-18-12/h3-8,10H,1-2H3,(H,15,17).
What are the key properties of 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione?
4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 274.41 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).