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

C13H15BrN4S2 — CID 106034829

IUPAC6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CCc1ccc(Br)s1
InChIInChI=1S/C13H15BrN4S2/c1-3-9-11-12(17(2)16-9)18(13(19)15-11)7-6-8-4-5-10(14)20-8/h4-5H,3,6-7H2,1-2H3,(H,15,19)
InChIKeyYOJIKVQNUOGALE-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.06
Rot. Bonds4

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

6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106034829) has the molecular formula C13H15BrN4S2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106034829
Molecular FormulaC13H15BrN4S2
Molecular Weight371.33 g/mol
Exact Mass369.99
IUPAC Name6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CCc1ccc(Br)s1
InChIInChI=1S/C13H15BrN4S2/c1-3-9-11-12(17(2)16-9)18(13(19)15-11)7-6-8-4-5-10(14)20-8/h4-5H,3,6-7H2,1-2H3,(H,15,19)
InChIKeyYOJIKVQNUOGALE-UHFFFAOYSA-N
XLogP4.06
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.06
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-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302713
6-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106171693
1-methyl-6-[2-(2-methylpyrazol-3-yl)ethyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 103008275
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114248453
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
CID 79300178
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107816899

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106034829) is 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CCc1ccc(Br)s1.
What is the InChIKey of 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YOJIKVQNUOGALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S2/c1-3-9-11-12(17(2)16-9)18(13(19)15-11)7-6-8-4-5-10(14)20-8/h4-5H,3,6-7H2,1-2H3,(H,15,19).
What are the key properties of 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 371.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106034829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).