3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione

C10H12N2S2 — CID 14788197

IUPAC3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1ccc(CCn2cc[nH]c2=S)s1
InChIInChI=1S/C10H12N2S2/c1-8-2-3-9(14-8)4-6-12-7-5-11-10(12)13/h2-3,5,7H,4,6H2,1H3,(H,11,13)
InChIKeyGVIIYSDETKYVBQ-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.16
Rot. Bonds3

About 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione

3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 14788197) has the molecular formula C10H12N2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID14788197
Molecular FormulaC10H12N2S2
Molecular Weight224.35 g/mol
Exact Mass224.04
IUPAC Name3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1ccc(CCn2cc[nH]c2=S)s1
InChIInChI=1S/C10H12N2S2/c1-8-2-3-9(14-8)4-6-12-7-5-11-10(12)13/h2-3,5,7H,4,6H2,1H3,(H,11,13)
InChIKeyGVIIYSDETKYVBQ-UHFFFAOYSA-N
XLogP3.16
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.16
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 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione (CID 14788197) is 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione is Cc1ccc(CCn2cc[nH]c2=S)s1.
What is the InChIKey of 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is GVIIYSDETKYVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S2/c1-8-2-3-9(14-8)4-6-12-7-5-11-10(12)13/h2-3,5,7H,4,6H2,1H3,(H,11,13).
What are the key properties of 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione?
3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 224.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methylthiophen-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 14788197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).