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

C6H10N2OS — CID 22988644

IUPAC3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C6H10N2OS/c1-2-8-5(4-9)3-7-6(8)10/h3,9H,2,4H2,1H3,(H,7,10)
InChIKeyJRGDGGYXZKWDFN-UHFFFAOYSA-N
MW158.23 g/mol
LogP1.06
Rot. Bonds2

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

3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 22988644) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID22988644
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C6H10N2OS/c1-2-8-5(4-9)3-7-6(8)10/h3,9H,2,4H2,1H3,(H,7,10)
InChIKeyJRGDGGYXZKWDFN-UHFFFAOYSA-N
XLogP1.06
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 22988644) is 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione is CCn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is JRGDGGYXZKWDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c1-2-8-5(4-9)3-7-6(8)10/h3,9H,2,4H2,1H3,(H,7,10).
What are the key properties of 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 158.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 22988644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).