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

C5H8N2OS — CID 2801430

IUPAC4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione
SMILESCn1c(CO)c[nH]c1=S
InChIInChI=1S/C5H8N2OS/c1-7-4(3-8)2-6-5(7)9/h2,8H,3H2,1H3,(H,6,9)
InChIKeyGXYFRGKYSBWAEO-UHFFFAOYSA-N
MW144.20 g/mol
LogP0.57
Rot. Bonds1

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

4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione (PubChem CID 2801430) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione
PubChem CID2801430
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione
SMILESCn1c(CO)c[nH]c1=S
InChIInChI=1S/C5H8N2OS/c1-7-4(3-8)2-6-5(7)9/h2,8H,3H2,1H3,(H,6,9)
InChIKeyGXYFRGKYSBWAEO-UHFFFAOYSA-N
XLogP0.57
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.57
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 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione (CID 2801430) is 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione is Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione?
The InChIKey is GXYFRGKYSBWAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-7-4(3-8)2-6-5(7)9/h2,8H,3H2,1H3,(H,6,9).
What are the key properties of 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione has a molecular weight of 144.20 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 2801430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).