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

C10H18N2O2S — CID 66146568

IUPAC3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCOCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2O2S/c1-2-3-5-14-6-4-12-9(8-13)7-11-10(12)15/h7,13H,2-6,8H2,1H3,(H,11,15)
InChIKeyURXITKLRHOPGSA-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.85
Rot. Bonds7

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

3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146568) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146568
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCOCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2O2S/c1-2-3-5-14-6-4-12-9(8-13)7-11-10(12)15/h7,13H,2-6,8H2,1H3,(H,11,15)
InChIKeyURXITKLRHOPGSA-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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Related Compounds

(1-ethyl-2-sulfanyl-1H-imidazol-5-yl)methanol
CID 22988644
5-(Hydroxymethyl)-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 2801430
4-(hydroxymethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 66147819
3-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 105905500
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703
5-Hydroxymethyl-1-isobutyl-2-mercaptoimidazole
CID 22938721
(S)-(2-Mercapto-1-(oxetan-2-ylmethyl)-1H-imidazol-5-YL)methanol
CID 165431164
4-(hydroxymethyl)-3-(oxetan-2-ylmethyl)-1H-imidazole-2-thione
CID 169734659
4-(hydroxymethyl)-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 28289708
3-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289712
3-[3-(dimethylamino)propyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289714

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146568) is 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CCCCOCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is URXITKLRHOPGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-2-3-5-14-6-4-12-9(8-13)7-11-10(12)15/h7,13H,2-6,8H2,1H3,(H,11,15).
What are the key properties of 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2-butoxyethyl)-4-(hydroxymethyl)-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 3-(2-butoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).