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

C8H14N2OS — CID 40505221

IUPAC3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C8H14N2OS/c1-2-3-4-10-7(6-11)5-9-8(10)12/h5,11H,2-4,6H2,1H3,(H,9,12)
InChIKeyOEOOVXDZPZDGDG-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.84
Rot. Bonds4

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

3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 40505221) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID40505221
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C8H14N2OS/c1-2-3-4-10-7(6-11)5-9-8(10)12/h5,11H,2-4,6H2,1H3,(H,9,12)
InChIKeyOEOOVXDZPZDGDG-UHFFFAOYSA-N
XLogP1.84
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-ethyl-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 151728307
4-(hydroxymethyl)-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 33746523
4-(hydroxymethyl)-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 66146571
4-(hydroxymethyl)-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926583
4-(hydroxymethyl)-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290827
3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 115409368
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115522961
4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115522962
[1-(2,2-Difluoropropyl)-2-sulfanyl-1h-imidazol-5-yl]methanol
CID 164654772
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 40505221) is 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione is CCCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is OEOOVXDZPZDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-2-3-4-10-7(6-11)5-9-8(10)12/h5,11H,2-4,6H2,1H3,(H,9,12).
What are the key properties of 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 186.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 40505221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).