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

C12H16N6S — CID 79300041

IUPAC3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1nccn1C
InChIInChI=1S/C12H16N6S/c1-4-8-10-11(17(3)15-8)18(12(19)14-10)7-9-13-5-6-16(9)2/h5-6H,4,7H2,1-3H3,(H,14,19)
InChIKeyRWCWNIFSOKWRRM-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.78
Rot. Bonds3

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

3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300041) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300041
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1nccn1C
InChIInChI=1S/C12H16N6S/c1-4-8-10-11(17(3)15-8)18(12(19)14-10)7-9-13-5-6-16(9)2/h5-6H,4,7H2,1-3H3,(H,14,19)
InChIKeyRWCWNIFSOKWRRM-UHFFFAOYSA-N
XLogP1.78
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.78
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

3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106301775
3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300178
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
N-cyclopropyl-3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanamide
CID 79401664
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003
N-cyclopropyl-4-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanamide
CID 79377062
1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299754
3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280296
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63296109
4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63295977
3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302574

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300041) is 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2Cc1nccn1C.
What is the InChIKey of 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RWCWNIFSOKWRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-4-8-10-11(17(3)15-8)18(12(19)14-10)7-9-13-5-6-16(9)2/h5-6H,4,7H2,1-3H3,(H,14,19).
What are the key properties of 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).