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

C7H10F2N2OS — CID 164654772

IUPAC3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(F)(F)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C7H10F2N2OS/c1-7(8,9)4-11-5(3-12)2-10-6(11)13/h2,12H,3-4H2,1H3,(H,10,13)
InChIKeyAACYHDNEMIJMJI-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.69
Rot. Bonds3

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

3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 164654772) has the molecular formula C7H10F2N2OS and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID164654772
Molecular FormulaC7H10F2N2OS
Molecular Weight208.23 g/mol
Exact Mass208.05
IUPAC Name3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(F)(F)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C7H10F2N2OS/c1-7(8,9)4-11-5(3-12)2-10-6(11)13/h2,12H,3-4H2,1H3,(H,10,13)
InChIKeyAACYHDNEMIJMJI-UHFFFAOYSA-N
XLogP1.69
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.69
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
3-ethyl-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 151728307
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 164654772) is 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CC(F)(F)Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is AACYHDNEMIJMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2OS/c1-7(8,9)4-11-5(3-12)2-10-6(11)13/h2,12H,3-4H2,1H3,(H,10,13).
What are the key properties of 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 208.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 164654772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).