3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione

C7H9F3N2S — CID 115520776

IUPAC3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESFC(F)(F)CCCn1cc[nH]c1=S
InChIInChI=1S/C7H9F3N2S/c8-7(9,10)2-1-4-12-5-3-11-6(12)13/h3,5H,1-2,4H2,(H,11,13)
InChIKeyPHVSWXQKFGPREW-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.89
Rot. Bonds3

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

3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (PubChem CID 115520776) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
PubChem CID115520776
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
SMILESFC(F)(F)CCCn1cc[nH]c1=S
InChIInChI=1S/C7H9F3N2S/c8-7(9,10)2-1-4-12-5-3-11-6(12)13/h3,5H,1-2,4H2,(H,11,13)
InChIKeyPHVSWXQKFGPREW-UHFFFAOYSA-N
XLogP2.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Imidazole-2-thiol, 1-butyl-
CID 3034213
1-propyl-1H-imidazole-2-thiol
CID 4961587
3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 43148470
3-(difluoromethyl)-1H-imidazole-2-thione
CID 174941081
3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 63227229
3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105925725
3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
CID 106215150
3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290318
3-(2,2-difluoroethyl)-1H-imidazole-2-thione
CID 115407718
3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115520777
3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione
CID 127006746
3-(3-fluoropropyl)-1H-imidazole-2-thione
CID 130504367

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione (CID 115520776) is 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is FC(F)(F)CCCn1cc[nH]c1=S.
What is the InChIKey of 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
The InChIKey is PHVSWXQKFGPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c8-7(9,10)2-1-4-12-5-3-11-6(12)13/h3,5H,1-2,4H2,(H,11,13).
What are the key properties of 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione?
3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione has a molecular weight of 210.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115520776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).