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

C12H14N4S2 — CID 79305533

IUPAC1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccsc3)c21
InChIInChI=1S/C12H14N4S2/c1-3-16-11-10(8(2)14-16)13-12(17)15(11)6-9-4-5-18-7-9/h4-5,7H,3,6H2,1-2H3,(H,13,17)
InChIKeyAYWHZWRAQJRFSK-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.33
Rot. Bonds3

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

1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305533) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305533
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccsc3)c21
InChIInChI=1S/C12H14N4S2/c1-3-16-11-10(8(2)14-16)13-12(17)15(11)6-9-4-5-18-7-9/h4-5,7H,3,6H2,1-2H3,(H,13,17)
InChIKeyAYWHZWRAQJRFSK-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79283009
1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305449
1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114701145
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 79308337
6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106290400
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385
1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 80585829
1-ethyl-3-methyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304844

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305533) is 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(Cc3ccsc3)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is AYWHZWRAQJRFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-3-16-11-10(8(2)14-16)13-12(17)15(11)6-9-4-5-18-7-9/h4-5,7H,3,6H2,1-2H3,(H,13,17).
What are the key properties of 1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.41 g/mol, XLogP of 3.33, 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-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).