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

C12H22N2OS — CID 66146357

IUPAC4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-3-4-5-6-7-10(2)14-11(9-15)8-13-12(14)16/h8,10,15H,3-7,9H2,1-2H3,(H,13,16)
InChIKeyZBWZXDQMMZDHKN-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.57
Rot. Bonds7

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

4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione (PubChem CID 66146357) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione
PubChem CID66146357
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-3-4-5-6-7-10(2)14-11(9-15)8-13-12(14)16/h8,10,15H,3-7,9H2,1-2H3,(H,13,16)
InChIKeyZBWZXDQMMZDHKN-UHFFFAOYSA-N
XLogP3.57
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115522962
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703
3-cyclohexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289706
3-[3-(dimethylamino)propyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289714
3-cycloheptyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289741
4-(hydroxymethyl)-3-(3-methylbutyl)-1H-imidazole-2-thione
CID 28289742
4-(hydroxymethyl)-3-pentyl-1H-imidazole-2-thione
CID 28289743
3-butyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505221
3-(cyclohexylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 42656806
3-butan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 55270026

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione (CID 66146357) is 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione is CCCCCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione?
The InChIKey is ZBWZXDQMMZDHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-4-5-6-7-10(2)14-11(9-15)8-13-12(14)16/h8,10,15H,3-7,9H2,1-2H3,(H,13,16).
What are the key properties of 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione has a molecular weight of 242.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-octan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 66146357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).