2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide

C23H16F5N3OS — CID 22612684

IUPAC2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide
SMILESNC(=S)N1CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F
InChIInChI=1S/C23H16F5N3OS/c24-17-2-1-3-18(25)20(17)21-30-19(12-31(21)22(29)33)15-6-4-13(5-7-15)14-8-10-16(11-9-14)32-23(26,27)28/h1-11,19H,12H2,(H2,29,33)
InChIKeyPUNMOOZZFOIXOH-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.58
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide

2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 22612684) has the molecular formula C23H16F5N3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide
PubChem CID22612684
Molecular FormulaC23H16F5N3OS
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide
SMILESNC(=S)N1CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F
InChIInChI=1S/C23H16F5N3OS/c24-17-2-1-3-18(25)20(17)21-30-19(12-31(21)22(29)33)15-6-4-13(5-7-15)14-8-10-16(11-9-14)32-23(26,27)28/h1-11,19H,12H2,(H2,29,33)
InChIKeyPUNMOOZZFOIXOH-UHFFFAOYSA-N
XLogP5.58
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide (CID 22612684) is 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide is NC(=S)N1CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is PUNMOOZZFOIXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N3OS/c24-17-2-1-3-18(25)20(17)21-30-19(12-31(21)22(29)33)15-6-4-13(5-7-15)14-8-10-16(11-9-14)32-23(26,27)28/h1-11,19H,12H2,(H2,29,33).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide?
2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 477.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 22612684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).