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

C12H20N4S2 — CID 114248453

IUPAC3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCSCCCn1c(=S)[nH]c2c(CC)nn(C)c21
InChIInChI=1S/C12H20N4S2/c1-4-9-10-11(15(3)14-9)16(12(17)13-10)7-6-8-18-5-2/h4-8H2,1-3H3,(H,13,17)
InChIKeyJGKZADLLKCFLTB-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.14
Rot. Bonds6

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

3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 114248453) has the molecular formula C12H20N4S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID114248453
Molecular FormulaC12H20N4S2
Molecular Weight284.45 g/mol
Exact Mass284.11
IUPAC Name3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCSCCCn1c(=S)[nH]c2c(CC)nn(C)c21
InChIInChI=1S/C12H20N4S2/c1-4-9-10-11(15(3)14-9)16(12(17)13-10)7-6-8-18-5-2/h4-8H2,1-3H3,(H,13,17)
InChIKeyJGKZADLLKCFLTB-UHFFFAOYSA-N
XLogP3.14
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.14
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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Related Compounds

3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
N-cyclopropyl-4-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanamide
CID 79377062
3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107816899
N-cyclopropyl-3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanamide
CID 79401664
6-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106171693
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003
6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034829
6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 105419281
3-ethyl-1-methyl-6-(1,3-thiazol-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302647
3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300041

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 114248453) is 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCSCCCn1c(=S)[nH]c2c(CC)nn(C)c21.
What is the InChIKey of 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is JGKZADLLKCFLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S2/c1-4-9-10-11(15(3)14-9)16(12(17)13-10)7-6-8-18-5-2/h4-8H2,1-3H3,(H,13,17).
What are the key properties of 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 284.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 114248453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).