6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H13FN4S — CID 79294769

IUPAC6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1F
InChIInChI=1S/C13H13FN4S/c1-8-11-12(17(2)16-8)18(13(19)15-11)7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyXKKUTYOBWJTNCY-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.93
Rot. Bonds2

About 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294769) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294769
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1F
InChIInChI=1S/C13H13FN4S/c1-8-11-12(17(2)16-8)18(13(19)15-11)7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyXKKUTYOBWJTNCY-UHFFFAOYSA-N
XLogP2.93
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79295221
1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280938
6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294708
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
3-ethyl-1-methyl-6-(pyridin-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302211
N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide
CID 106338233
6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297411
6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102854217
6-(2,3-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305458
1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305449
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302713
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294769) is 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2Cc1ccccc1F.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is XKKUTYOBWJTNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-8-11-12(17(2)16-8)18(13(19)15-11)7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).