1-ethyl-3-methylimidazole-2-thione

C6H10N2S — CID 12503274

IUPAC1-ethyl-3-methylimidazole-2-thione
SMILESCCn1ccn(C)c1=S
InChIInChI=1S/C6H10N2S/c1-3-8-5-4-7(2)6(8)9/h4-5H,3H2,1-2H3
InChIKeyXYVKYHHTPJZXKE-UHFFFAOYSA-N
MW142.23 g/mol
LogP1.58
Rot. Bonds1

About 1-ethyl-3-methylimidazole-2-thione

1-ethyl-3-methylimidazole-2-thione (PubChem CID 12503274) has the molecular formula C6H10N2S and a molecular weight of 142.23 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-ethyl-3-methylimidazole-2-thione
PubChem CID12503274
Molecular FormulaC6H10N2S
Molecular Weight142.23 g/mol
Exact Mass142.06
IUPAC Name1-ethyl-3-methylimidazole-2-thione
SMILESCCn1ccn(C)c1=S
InChIInChI=1S/C6H10N2S/c1-3-8-5-4-7(2)6(8)9/h4-5H,3H2,1-2H3
InChIKeyXYVKYHHTPJZXKE-UHFFFAOYSA-N
XLogP1.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 1-ethyl-3-methylimidazole-2-thione?
The IUPAC name of 1-ethyl-3-methylimidazole-2-thione (CID 12503274) is 1-ethyl-3-methylimidazole-2-thione.
What is the SMILES notation for 1-ethyl-3-methylimidazole-2-thione?
The canonical SMILES for 1-ethyl-3-methylimidazole-2-thione is CCn1ccn(C)c1=S.
What is the InChIKey of 1-ethyl-3-methylimidazole-2-thione?
The InChIKey is XYVKYHHTPJZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S/c1-3-8-5-4-7(2)6(8)9/h4-5H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-methylimidazole-2-thione?
1-ethyl-3-methylimidazole-2-thione has a molecular weight of 142.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazole-2-thione is sourced from PubChem (CID 12503274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).