4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione

C11H16N4OS — CID 66146569

IUPAC4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCCn1ccnc1
InChIInChI=1S/C11H16N4OS/c16-8-10-7-13-11(17)15(10)5-2-1-4-14-6-3-12-9-14/h3,6-7,9,16H,1-2,4-5,8H2,(H,13,17)
InChIKeyQHYWFENRNCFSOJ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.71
Rot. Bonds6

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

4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione (PubChem CID 66146569) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
PubChem CID66146569
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCCn1ccnc1
InChIInChI=1S/C11H16N4OS/c16-8-10-7-13-11(17)15(10)5-2-1-4-14-6-3-12-9-14/h3,6-7,9,16H,1-2,4-5,8H2,(H,13,17)
InChIKeyQHYWFENRNCFSOJ-UHFFFAOYSA-N
XLogP1.71
TPSA58.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
CID 91415254
3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79287920
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
CID 62378551
2-imidazol-1-ylethanol
CID 159023310
1-nonylimidazole;hydrobromide
CID 175434544
carbonic acid;1-dodecylimidazole
CID 175596781
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
3-(3-imidazol-1-ylpropyl)-1H-pyrimidine-2,4-dione
CID 107104039
acetic acid;1-decylimidazole
CID 175546754
3-(4-imidazol-1-ylbutyl)-1H-imidazol-2-one
CID 103125486
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione (CID 66146569) is 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CCCCn1ccnc1.
What is the InChIKey of 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione?
The InChIKey is QHYWFENRNCFSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c16-8-10-7-13-11(17)15(10)5-2-1-4-14-6-3-12-9-14/h3,6-7,9,16H,1-2,4-5,8H2,(H,13,17).
What are the key properties of 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione has a molecular weight of 252.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).