4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione

C12H21N3OS — CID 81335405

IUPAC4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C12H21N3OS/c1-2-11-10-13-12(17)15(11)5-3-4-14-6-8-16-9-7-14/h10H,2-9H2,1H3,(H,13,17)
InChIKeySETAHVJMBULISX-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.83
Rot. Bonds5

About 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione

4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione (PubChem CID 81335405) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
PubChem CID81335405
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C12H21N3OS/c1-2-11-10-13-12(17)15(11)5-3-4-14-6-8-16-9-7-14/h10H,2-9H2,1H3,(H,13,17)
InChIKeySETAHVJMBULISX-UHFFFAOYSA-N
XLogP1.83
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione (CID 81335405) is 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCCN1CCOCC1.
What is the InChIKey of 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The InChIKey is SETAHVJMBULISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-11-10-13-12(17)15(11)5-3-4-14-6-8-16-9-7-14/h10H,2-9H2,1H3,(H,13,17).
What are the key properties of 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione has a molecular weight of 255.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).