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

C11H19N3O2S — CID 66146974

IUPAC4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C11H19N3O2S/c15-9-10-8-12-11(17)14(10)3-1-2-13-4-6-16-7-5-13/h8,15H,1-7,9H2,(H,12,17)
InChIKeyOGPYPWAVYDRBPU-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.76
Rot. Bonds5

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

4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione (PubChem CID 66146974) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
PubChem CID66146974
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C11H19N3O2S/c15-9-10-8-12-11(17)14(10)3-1-2-13-4-6-16-7-5-13/h8,15H,1-7,9H2,(H,12,17)
InChIKeyOGPYPWAVYDRBPU-UHFFFAOYSA-N
XLogP0.76
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione (CID 66146974) is 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CCCN1CCOCC1.
What is the InChIKey of 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
The InChIKey is OGPYPWAVYDRBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c15-9-10-8-12-11(17)14(10)3-1-2-13-4-6-16-7-5-13/h8,15H,1-7,9H2,(H,12,17).
What are the key properties of 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione has a molecular weight of 257.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).