4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione

C10H18N2O2S — CID 82946665

IUPAC4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2O2S/c1-2-5-14-6-3-4-12-9(8-13)7-11-10(12)15/h7,13H,2-6,8H2,1H3,(H,11,15)
InChIKeyFFEMZXGVDXOIHR-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.85
Rot. Bonds7

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

4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione (PubChem CID 82946665) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione
PubChem CID82946665
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2O2S/c1-2-5-14-6-3-4-12-9(8-13)7-11-10(12)15/h7,13H,2-6,8H2,1H3,(H,11,15)
InChIKeyFFEMZXGVDXOIHR-UHFFFAOYSA-N
XLogP1.85
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione (CID 82946665) is 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione is CCCOCCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The InChIKey is FFEMZXGVDXOIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-2-5-14-6-3-4-12-9(8-13)7-11-10(12)15/h7,13H,2-6,8H2,1H3,(H,11,15).
What are the key properties of 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione has a molecular weight of 230.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 82946665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).