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

C11H18N4S2 — CID 79300042

IUPAC3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CCCSC
InChIInChI=1S/C11H18N4S2/c1-4-8-9-10(14(2)13-8)15(11(16)12-9)6-5-7-17-3/h4-7H2,1-3H3,(H,12,16)
InChIKeyYILWBARZXRNITR-UHFFFAOYSA-N
MW270.43 g/mol
LogP2.75
Rot. Bonds5

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

3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300042) has the molecular formula C11H18N4S2 and a molecular weight of 270.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300042
Molecular FormulaC11H18N4S2
Molecular Weight270.43 g/mol
Exact Mass270.10
IUPAC Name3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CCCSC
InChIInChI=1S/C11H18N4S2/c1-4-8-9-10(14(2)13-8)15(11(16)12-9)6-5-7-17-3/h4-7H2,1-3H3,(H,12,16)
InChIKeyYILWBARZXRNITR-UHFFFAOYSA-N
XLogP2.75
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300042) is 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CCCSC.
What is the InChIKey of 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YILWBARZXRNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S2/c1-4-8-9-10(14(2)13-8)15(11(16)12-9)6-5-7-17-3/h4-7H2,1-3H3,(H,12,16).
What are the key properties of 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 270.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).