3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

C9H14N2O3S2 — CID 66147608

IUPAC3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESO=S1(=O)CCC(Cn2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C9H14N2O3S2/c12-5-8-3-10-9(15)11(8)4-7-1-2-16(13,14)6-7/h3,7,12H,1-2,4-6H2,(H,10,15)
InChIKeyCKUSJTCOBKPTJA-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.47
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66147608) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66147608
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESO=S1(=O)CCC(Cn2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C9H14N2O3S2/c12-5-8-3-10-9(15)11(8)4-7-1-2-16(13,14)6-7/h3,7,12H,1-2,4-6H2,(H,10,15)
InChIKeyCKUSJTCOBKPTJA-UHFFFAOYSA-N
XLogP0.47
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid
CID 18670925
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
4-[(1,1-dioxothiolan-3-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 62133066
4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
CID 66147612
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
1-[(1,1-dioxothiolan-3-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 62132538
[1-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 64867746
4-ethyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 81336026
1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-amine
CID 62133246
4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione
CID 66146780
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine
CID 62131127
1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 136537923

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66147608) is 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is O=S1(=O)CCC(Cn2c(CO)c[nH]c2=S)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is CKUSJTCOBKPTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c12-5-8-3-10-9(15)11(8)4-7-1-2-16(13,14)6-7/h3,7,12H,1-2,4-6H2,(H,10,15).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 262.36 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).