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

C12H14N4S2 — CID 79302713

IUPAC3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1cccs1
InChIInChI=1S/C12H14N4S2/c1-3-9-10-11(15(2)14-9)16(12(17)13-10)7-8-5-4-6-18-8/h4-6H,3,7H2,1-2H3,(H,13,17)
InChIKeyLRLSCZSZNCRYMK-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.10
Rot. Bonds3

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

3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302713) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302713
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1cccs1
InChIInChI=1S/C12H14N4S2/c1-3-9-10-11(15(2)14-9)16(12(17)13-10)7-8-5-4-6-18-8/h4-6H,3,7H2,1-2H3,(H,13,17)
InChIKeyLRLSCZSZNCRYMK-UHFFFAOYSA-N
XLogP3.10
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.10
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

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-(pyridin-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302211
3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
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3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazol-5-amine
CID 79300537
6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034829
1-methyl-3-propyl-6-(1-thiophen-2-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282687
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79300144
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280938
3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114248453
7-fluoro-3-(thiophen-2-ylmethyl)-1H-benzimidazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302713) is 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2Cc1cccs1.
What is the InChIKey of 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is LRLSCZSZNCRYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-3-9-10-11(15(2)14-9)16(12(17)13-10)7-8-5-4-6-18-8/h4-6H,3,7H2,1-2H3,(H,13,17).
What are the key properties of 3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.41 g/mol, XLogP of 3.10, 3 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-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).