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

C11H16N4OS — CID 82727982

IUPAC1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCOC1C
InChIInChI=1S/C11H16N4OS/c1-6-9-10(14(3)13-6)15(11(17)12-9)8-4-5-16-7(8)2/h7-8H,4-5H2,1-3H3,(H,12,17)
InChIKeyMFMLSDWSHMPKFD-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.09
Rot. Bonds1

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

1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 82727982) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID82727982
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCOC1C
InChIInChI=1S/C11H16N4OS/c1-6-9-10(14(3)13-6)15(11(17)12-9)8-4-5-16-7(8)2/h7-8H,4-5H2,1-3H3,(H,12,17)
InChIKeyMFMLSDWSHMPKFD-UHFFFAOYSA-N
XLogP2.09
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114505004
6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297829
6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79296840
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82727878
1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294564
5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one
CID 79297478
6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294708
1,3-dimethyl-6-[2-(3-methylcyclohexyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297477
4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 82728411
6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297267

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 82727982) is 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C1CCOC1C.
What is the InChIKey of 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is MFMLSDWSHMPKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-6-9-10(14(3)13-6)15(11(17)12-9)8-4-5-16-7(8)2/h7-8H,4-5H2,1-3H3,(H,12,17).
What are the key properties of 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 252.34 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 82727982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).