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

C12H16N6S — CID 79304914

IUPAC1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCn3ccnc3)c21
InChIInChI=1S/C12H16N6S/c1-3-18-11-10(9(2)15-18)14-12(19)17(11)7-6-16-5-4-13-8-16/h4-5,8H,3,6-7H2,1-2H3,(H,14,19)
InChIKeyWZGNLEHDDJBYAO-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.12
Rot. Bonds4

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

1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79304914) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79304914
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCn3ccnc3)c21
InChIInChI=1S/C12H16N6S/c1-3-18-11-10(9(2)15-18)14-12(19)17(11)7-6-16-5-4-13-8-16/h4-5,8H,3,6-7H2,1-2H3,(H,14,19)
InChIKeyWZGNLEHDDJBYAO-UHFFFAOYSA-N
XLogP2.12
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-[2-[ethyl(methyl)amino]ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305395
6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114701145
1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034360
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106290400
ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate
CID 79305735
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533
3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79287920
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385
1-ethyl-6-(4-imidazol-1-ylbutyl)-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 79284258

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79304914) is 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CCn3ccnc3)c21.
What is the InChIKey of 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is WZGNLEHDDJBYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-3-18-11-10(9(2)15-18)14-12(19)17(11)7-6-16-5-4-13-8-16/h4-5,8H,3,6-7H2,1-2H3,(H,14,19).
What are the key properties of 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79304914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).