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

C9H12F2N4S — CID 115407770

IUPAC6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC(F)F
InChIInChI=1S/C9H12F2N4S/c1-3-5-7-8(14(2)13-5)15(4-6(10)11)9(16)12-7/h6H,3-4H2,1-2H3,(H,12,16)
InChIKeyRAKOALAUNNVNQN-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.26
Rot. Bonds3

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

6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 115407770) has the molecular formula C9H12F2N4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID115407770
Molecular FormulaC9H12F2N4S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC(F)F
InChIInChI=1S/C9H12F2N4S/c1-3-5-7-8(14(2)13-5)15(4-6(10)11)9(16)12-7/h6H,3-4H2,1-2H3,(H,12,16)
InChIKeyRAKOALAUNNVNQN-UHFFFAOYSA-N
XLogP2.26
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 115407770) is 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CC(F)F.
What is the InChIKey of 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RAKOALAUNNVNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4S/c1-3-5-7-8(14(2)13-5)15(4-6(10)11)9(16)12-7/h6H,3-4H2,1-2H3,(H,12,16).
What are the key properties of 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 246.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 115407770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).