4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione

C7H8N2OS — CID 22938882

IUPAC4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione
SMILESC#CCn1c(CO)c[nH]c1=S
InChIInChI=1S/C7H8N2OS/c1-2-3-9-6(5-10)4-8-7(9)11/h1,4,10H,3,5H2,(H,8,11)
InChIKeyYAKBZEPNZKXJQL-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.67
Rot. Bonds2

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

4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione (PubChem CID 22938882) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione
PubChem CID22938882
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione
SMILESC#CCn1c(CO)c[nH]c1=S
InChIInChI=1S/C7H8N2OS/c1-2-3-9-6(5-10)4-8-7(9)11/h1,4,10H,3,5H2,(H,8,11)
InChIKeyYAKBZEPNZKXJQL-UHFFFAOYSA-N
XLogP0.67
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione (CID 22938882) is 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione is C#CCn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione?
The InChIKey is YAKBZEPNZKXJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-3-9-6(5-10)4-8-7(9)11/h1,4,10H,3,5H2,(H,8,11).
What are the key properties of 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione has a molecular weight of 168.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-prop-2-ynyl-1H-imidazole-2-thione is sourced from PubChem (CID 22938882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).