4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione

C9H14N2OS — CID 123205900

IUPAC4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione
SMILESCCc1[nH]c(=S)[nH]c1/C=C(\C)OC
InChIInChI=1S/C9H14N2OS/c1-4-7-8(5-6(2)12-3)11-9(13)10-7/h5H,4H2,1-3H3,(H2,10,11,13)/b6-5+
InChIKeyPWKDSJVRRWVGFV-AATRIKPKSA-N
MW198.29 g/mol
LogP2.64
Rot. Bonds3

About 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione

4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione (PubChem CID 123205900) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione
PubChem CID123205900
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione
SMILESCCc1[nH]c(=S)[nH]c1/C=C(\C)OC
InChIInChI=1S/C9H14N2OS/c1-4-7-8(5-6(2)12-3)11-9(13)10-7/h5H,4H2,1-3H3,(H2,10,11,13)/b6-5+
InChIKeyPWKDSJVRRWVGFV-AATRIKPKSA-N
XLogP2.64
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione (CID 123205900) is 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione is CCc1[nH]c(=S)[nH]c1/C=C(\C)OC.
What is the InChIKey of 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is PWKDSJVRRWVGFV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-7-8(5-6(2)12-3)11-9(13)10-7/h5H,4H2,1-3H3,(H2,10,11,13)/b6-5+.
What are the key properties of 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione?
4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(E)-2-methoxyprop-1-enyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 123205900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).