3-ethyl-1H-imidazole-2-thione

C5H8N2S — CID 12503264

IUPAC3-ethyl-1H-imidazole-2-thione
SMILESCCn1cc[nH]c1=S
InChIInChI=1S/C5H8N2S/c1-2-7-4-3-6-5(7)8/h3-4H,2H2,1H3,(H,6,8)
InChIKeyMDMNGFFWUZNOSO-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.57
Rot. Bonds1

About 3-ethyl-1H-imidazole-2-thione

3-ethyl-1H-imidazole-2-thione (PubChem CID 12503264) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is 3-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-1H-imidazole-2-thione
PubChem CID12503264
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name3-ethyl-1H-imidazole-2-thione
SMILESCCn1cc[nH]c1=S
InChIInChI=1S/C5H8N2S/c1-2-7-4-3-6-5(7)8/h3-4H,2H2,1H3,(H,6,8)
InChIKeyMDMNGFFWUZNOSO-UHFFFAOYSA-N
XLogP1.57
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-ethyl-1H-imidazole-2-thione (CID 12503264) is 3-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-ethyl-1H-imidazole-2-thione is CCn1cc[nH]c1=S.
What is the InChIKey of 3-ethyl-1H-imidazole-2-thione?
The InChIKey is MDMNGFFWUZNOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c1-2-7-4-3-6-5(7)8/h3-4H,2H2,1H3,(H,6,8).
What are the key properties of 3-ethyl-1H-imidazole-2-thione?
3-ethyl-1H-imidazole-2-thione has a molecular weight of 128.20 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 12503264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).