3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione

C13H12ClF3N2S — CID 64863547

IUPAC3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N2S/c1-7(2)10-6-18-12(20)19(10)11-8(13(15,16)17)4-3-5-9(11)14/h3-7H,1-2H3,(H,18,20)
InChIKeyQRQSFGAVXNIVED-UHFFFAOYSA-N
MW320.77 g/mol
LogP5.33
Rot. Bonds2

About 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863547) has the molecular formula C13H12ClF3N2S and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863547
Molecular FormulaC13H12ClF3N2S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H12ClF3N2S/c1-7(2)10-6-18-12(20)19(10)11-8(13(15,16)17)4-3-5-9(11)14/h3-7H,1-2H3,(H,18,20)
InChIKeyQRQSFGAVXNIVED-UHFFFAOYSA-N
XLogP5.33
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.77
LogP ≤ 55.33
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

4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 64865289
3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865679
3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 83088250
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
1-[3-[2-chloro-6-(trifluoromethyl)phenyl]imidazol-4-yl]ethanamine
CID 114703991
3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64865678
3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863925
3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 81274840
4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
3-(2,3-dichlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 81339321
2-[[2-chloro-6-(trifluoromethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 171371945
1-chloro-2-(trifluoromethyl)benzene
CID 161495124

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64863547) is 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1-c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is QRQSFGAVXNIVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S/c1-7(2)10-6-18-12(20)19(10)11-8(13(15,16)17)4-3-5-9(11)14/h3-7H,1-2H3,(H,18,20).
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 320.77 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).