3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione

C66H36F36N12S6 — CID 139176798

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/6C11H6F6N2S/c6*12-10(13,14)6-3-7(11(15,16)17)5-8(4-6)19-2-1-18-9(19)20/h6*1-5H,(H,18,20)
InChIKeyBBZACCQRIMQOFH-UHFFFAOYSA-N
MW1873.43 g/mol
LogP27.43
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione

3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 139176798) has the molecular formula C66H36F36N12S6 and a molecular weight of 1873.43 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID139176798
Molecular FormulaC66H36F36N12S6
Molecular Weight1873.43 g/mol
Exact Mass1872.09
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/6C11H6F6N2S/c6*12-10(13,14)6-3-7(11(15,16)17)5-8(4-6)19-2-1-18-9(19)20/h6*1-5H,(H,18,20)
InChIKeyBBZACCQRIMQOFH-UHFFFAOYSA-N
XLogP27.43
TPSA124.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.43
LogP ≤ 527.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 139176798) is 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione is FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-n2cc[nH]c2=S)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is BBZACCQRIMQOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/6C11H6F6N2S/c6*12-10(13,14)6-3-7(11(15,16)17)5-8(4-6)19-2-1-18-9(19)20/h6*1-5H,(H,18,20).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 1873.43 g/mol, XLogP of 27.43, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 139176798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).