3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione

C10H18N2OS — CID 66145731

IUPAC3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(C)C(C)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-7(2)8(3)5-12-9(6-13)4-11-10(12)14/h4,7-8,13H,5-6H2,1-3H3,(H,11,14)
InChIKeySTAIWPGRBMFMRH-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.33
Rot. Bonds4

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

3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66145731) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66145731
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(C)C(C)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-7(2)8(3)5-12-9(6-13)4-11-10(12)14/h4,7-8,13H,5-6H2,1-3H3,(H,11,14)
InChIKeySTAIWPGRBMFMRH-UHFFFAOYSA-N
XLogP2.33
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.33
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-(piperidin-4-ylmethyl)-1H-imidazole-2-thione
CID 17900429
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
CID 18738686
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
1-Cyclopropylmethyl-5-hydroxymethyl-2-mercaptoimidazole
CID 22938641
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703
5-Hydroxymethyl-1-isobutyl-2-mercaptoimidazole
CID 22938721
[3-(2-Methylpropyl)-1,2-dihydroimidazol-4-yl]methanol
CID 129095818
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-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66145731) is 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CC(C)C(C)Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is STAIWPGRBMFMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-7(2)8(3)5-12-9(6-13)4-11-10(12)14/h4,7-8,13H,5-6H2,1-3H3,(H,11,14).
What are the key properties of 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66145731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).