5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole

C12H18N2S — CID 76820625

IUPAC5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole
SMILESC=C1SCC(Cc2cncn2C)C1CC
InChIInChI=1S/C12H18N2S/c1-4-12-9(2)15-7-10(12)5-11-6-13-8-14(11)3/h6,8,10,12H,2,4-5,7H2,1,3H3
InChIKeyAIQIBPOQEIVYJZ-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.87
Rot. Bonds3

About 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole

5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole (PubChem CID 76820625) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole.

Molecular Properties

Compound Name5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole
PubChem CID76820625
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole
SMILESC=C1SCC(Cc2cncn2C)C1CC
InChIInChI=1S/C12H18N2S/c1-4-12-9(2)15-7-10(12)5-11-6-13-8-14(11)3/h6,8,10,12H,2,4-5,7H2,1,3H3
InChIKeyAIQIBPOQEIVYJZ-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole?
The IUPAC name of 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole (CID 76820625) is 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole.
What is the SMILES notation for 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole?
The canonical SMILES for 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole is C=C1SCC(Cc2cncn2C)C1CC.
What is the InChIKey of 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole?
The InChIKey is AIQIBPOQEIVYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-12-9(2)15-7-10(12)5-11-6-13-8-14(11)3/h6,8,10,12H,2,4-5,7H2,1,3H3.
What are the key properties of 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole?
5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole has a molecular weight of 222.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-5-methylidenethiolan-3-yl)methyl]-1-methylimidazole is sourced from PubChem (CID 76820625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).