3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione

C11H14N2S2 — CID 14788198

IUPAC3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCCCc1cccs1
InChIInChI=1S/C11H14N2S2/c14-11-12-6-8-13(11)7-2-1-4-10-5-3-9-15-10/h3,5-6,8-9H,1-2,4,7H2,(H,12,14)
InChIKeyICXNMHWLHPZDNU-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.63
Rot. Bonds5

About 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione

3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione (PubChem CID 14788198) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione
PubChem CID14788198
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Name3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCCCc1cccs1
InChIInChI=1S/C11H14N2S2/c14-11-12-6-8-13(11)7-2-1-4-10-5-3-9-15-10/h3,5-6,8-9H,1-2,4,7H2,(H,12,14)
InChIKeyICXNMHWLHPZDNU-UHFFFAOYSA-N
XLogP3.63
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione (CID 14788198) is 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione is S=c1[nH]ccn1CCCCc1cccs1.
What is the InChIKey of 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
The InChIKey is ICXNMHWLHPZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c14-11-12-6-8-13(11)7-2-1-4-10-5-3-9-15-10/h3,5-6,8-9H,1-2,4,7H2,(H,12,14).
What are the key properties of 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione has a molecular weight of 238.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-thiophen-2-ylbutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 14788198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).