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

C12H18N4S2 — CID 80585829

IUPAC1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC3CCCS3)c21
InChIInChI=1S/C12H18N4S2/c1-3-16-11-10(8(2)14-16)13-12(17)15(11)7-9-5-4-6-18-9/h9H,3-7H2,1-2H3,(H,13,17)
InChIKeyYRQFZZYVWOZSAI-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.12
Rot. Bonds3

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

1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 80585829) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID80585829
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC3CCCS3)c21
InChIInChI=1S/C12H18N4S2/c1-3-16-11-10(8(2)14-16)13-12(17)15(11)7-9-5-4-6-18-9/h9H,3-7H2,1-2H3,(H,13,17)
InChIKeyYRQFZZYVWOZSAI-UHFFFAOYSA-N
XLogP3.12
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.12
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

6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 80612588
6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284514
6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305867
1-ethyl-6-[2-[ethyl(methyl)amino]ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305395
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
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-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034360
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 80585829) is 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CC3CCCS3)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YRQFZZYVWOZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-3-16-11-10(8(2)14-16)13-12(17)15(11)7-9-5-4-6-18-9/h9H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 282.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 80585829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).