4-ethyl-3,5-dimethyl-1H-imidazole-2-thione

C7H12N2S — CID 59931581

IUPAC4-ethyl-3,5-dimethyl-1H-imidazole-2-thione
SMILESCCc1c(C)[nH]c(=S)n1C
InChIInChI=1S/C7H12N2S/c1-4-6-5(2)8-7(10)9(6)3/h4H2,1-3H3,(H,8,10)
InChIKeyNHQDFRCBUQOLNN-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.95
Rot. Bonds1

About 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione

4-ethyl-3,5-dimethyl-1H-imidazole-2-thione (PubChem CID 59931581) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3,5-dimethyl-1H-imidazole-2-thione
PubChem CID59931581
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name4-ethyl-3,5-dimethyl-1H-imidazole-2-thione
SMILESCCc1c(C)[nH]c(=S)n1C
InChIInChI=1S/C7H12N2S/c1-4-6-5(2)8-7(10)9(6)3/h4H2,1-3H3,(H,8,10)
InChIKeyNHQDFRCBUQOLNN-UHFFFAOYSA-N
XLogP1.95
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.95
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 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione (CID 59931581) is 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione is CCc1c(C)[nH]c(=S)n1C.
What is the InChIKey of 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione?
The InChIKey is NHQDFRCBUQOLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-4-6-5(2)8-7(10)9(6)3/h4H2,1-3H3,(H,8,10).
What are the key properties of 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione?
4-ethyl-3,5-dimethyl-1H-imidazole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-dimethyl-1H-imidazole-2-thione is sourced from PubChem (CID 59931581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).