4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione

C9H13F3N2OS — CID 115522962

IUPAC4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)3-1-2-4-14-7(6-15)5-13-8(14)16/h5,15H,1-4,6H2,(H,13,16)
InChIKeyIUUMUCKLLVFQCQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.77
Rot. Bonds5

About 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (PubChem CID 115522962) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
PubChem CID115522962
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)3-1-2-4-14-7(6-15)5-13-8(14)16/h5,15H,1-4,6H2,(H,13,16)
InChIKeyIUUMUCKLLVFQCQ-UHFFFAOYSA-N
XLogP2.77
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.77
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-(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-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 66147819
3-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 105905500
4-(hydroxymethyl)-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926583
4-(hydroxymethyl)-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
CID 106215385
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
[1-(2,2-Difluoropropyl)-2-sulfanyl-1h-imidazol-5-yl]methanol
CID 164654772
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (CID 115522962) is 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CCCCC(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The InChIKey is IUUMUCKLLVFQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c10-9(11,12)3-1-2-4-14-7(6-15)5-13-8(14)16/h5,15H,1-4,6H2,(H,13,16).
What are the key properties of 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione has a molecular weight of 254.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115522962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).