3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione

C10H18N2OS — CID 66147609

IUPAC3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-3-4-5-8(2)12-9(7-13)6-11-10(12)14/h6,8,13H,3-5,7H2,1-2H3,(H,11,14)
InChIKeyLCHVQQGZZGAERD-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.79
Rot. Bonds5

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

3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66147609) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66147609
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-3-4-5-8(2)12-9(7-13)6-11-10(12)14/h6,8,13H,3-5,7H2,1-2H3,(H,11,14)
InChIKeyLCHVQQGZZGAERD-UHFFFAOYSA-N
XLogP2.79
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.79
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
4-(hydroxymethyl)-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926583
4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115522962
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
CID 18738686
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
3-cyclopropyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289703
3-cyclohexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289706
4-(hydroxymethyl)-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 28289708

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66147609) is 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione is CCCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is LCHVQQGZZGAERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-3-4-5-8(2)12-9(7-13)6-11-10(12)14/h6,8,13H,3-5,7H2,1-2H3,(H,11,14).
What are the key properties of 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).