7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C13H11F3N2S — CID 134376955

IUPAC7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(F)c(CC2CCn3c2c[nH]c3=S)c1F
InChIInChI=1S/C13H11F3N2S/c14-9-1-2-10(15)12(16)8(9)5-7-3-4-18-11(7)6-17-13(18)19/h1-2,6-7H,3-5H2,(H,17,19)
InChIKeyFJIUMCRHZAKUMZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.69
Rot. Bonds2

About 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 134376955) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID134376955
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(F)c(CC2CCn3c2c[nH]c3=S)c1F
InChIInChI=1S/C13H11F3N2S/c14-9-1-2-10(15)12(16)8(9)5-7-3-4-18-11(7)6-17-13(18)19/h1-2,6-7H,3-5H2,(H,17,19)
InChIKeyFJIUMCRHZAKUMZ-UHFFFAOYSA-N
XLogP3.69
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chloro-2,6-difluorophenyl)ethyl]piperidin-4-ol
CID 157039084
(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 146223595
(3R)-1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-amine
CID 142326312
4-[(2,6-difluoro-3-methylphenyl)methyl]piperidine
CID 82823243
4-[(2,3,6-trifluorophenyl)methoxy]piperidine
CID 68519539
6,7-difluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 166158171
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride
CID 19699388
4-[(4-methylpyrazol-1-yl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
CID 166314468
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione
CID 62532538
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
CID 171941452

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 134376955) is 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Fc1ccc(F)c(CC2CCn3c2c[nH]c3=S)c1F.
What is the InChIKey of 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is FJIUMCRHZAKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c14-9-1-2-10(15)12(16)8(9)5-7-3-4-18-11(7)6-17-13(18)19/h1-2,6-7H,3-5H2,(H,17,19).
What are the key properties of 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 284.31 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 134376955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).